Benzoic acid
CAS Number: 65-85-0
Molecular Mass: 122.12 g/mol
Formula: C7H6O2
Smiles: O=C(O)c1ccccc1
Synonymes:
Benzoic acid, benzoic acid, 65-85-0, Dracylic acid, benzenecarboxylic acid, Benzeneformic acid, Carboxybenzene, phenylformic acid, Benzenemethanoic acid, Phenylcarboxylic acid, Retardex, Retarder BA, Tenn-Plas, Salvo liquid, Benzoesaeure GK, Benzoesaeure GV, Solvo powder, Acide benzoique, Benzoic acid, tech., Unisept BZA, Benzoesaeure, HA 1 (acid), Kyselina benzoova, FEMA No. 2131, Benzenemethonic acid, Vevovitall, Acido benzoico, Menno-florades, Benzoicum acidum, E 210, AI3-0310, Acidum benzoicum, NSC-149, 8SKN0B0MIM, Benzoic acid (e 210), Sodium benzoic acid, Tennplas, INS NO.210, DTXSID6020143, E210, CHEBI:30746, INS-210, Phenyl carboxylic acid, DTXCID80143, E-210, Provita, Provita Combat, Whitfield's, Eyelids Wipes, Provita Equiband, Acid, Benzoic, Rheumatism Diarrhea, Benzoate, Potassium, RefChem:6620, 200-618-2, hydron, benzoate, Benzoic acid (natural), Benzoate (VAN), HA 1, Benzoesaeure [German], Caswell No. 081, Diacylic acid, Oracylic acid, Acide benzoique [French], Acido benzoico [Italian], Kyselina benzoova [Czech], NSC 149, MFCD00002398, CCRIS 1893, Diacylate, HSDB 704, Salvo, liquid, Solvo, powder, AI3-03710, EPA Pesticide Chemical Code 009101, Aromatic carboxylic acid, Benzoicacid, Salvo powder, Benzoic acid [USAN:JAN], CAS-65-85-0, NSC7918, 14322-82-8, EINECS 200-618-2, UNII-8SKN0B0MIM, Benzoic acid [USP:JAN], phenylcarboxy, Dracylate, benzoic aicd, benzoic-acid, benzoic_acid, bezoic acid, Aromatic acid, benzenecarboxylic, benzoic- acid, Retarder BAX, 1gyx, 1kqb, Benzoic acid CRS, Glycopyrronium Bromide EP Impurity D, Benzoic acid (NIST), 760 - Preservatives, ANTAZOLINE_met016, Benzoic acid (Standard), WLN: QVR, benzene-2-carboxylic acid, EUCATROPINE_met034, Benzoic acid, 99.5%, CYCLANDELATE_met022, BENZOIC ACID [II], BENZOIC ACID [MI], Benzoic acid, ACS reagent, bmse000300, CHEMBL541, Epitope ID:139965, EC 200-618-2, BENZOIC ACID [FCC], BENZOIC ACID [JAN], SCHEMBL1378, SCHEMBL1809, BENZOIC-4-D1 ACID, BENZOIC ACID [FHFI], BENZOIC ACID [HSDB], SAMPL4, O1, TRIPELENNAMINE_met034, SCHEMBL20583, SCHEMBL22028, Benzoic acid (JP18/USP), BENZOIC ACID [VANDF], Benzoic acid - Melting point, MLS002415717, 27 - Preservatives in Cream, BENZOIC ACID [MART.], BIDD:ER0597, SCHEMBL129247, BENZOIC ACID [USP-RS], BENZOIC ACID [WHO-DD], BENZOIC ACID [WHO-IP], Benzoic acid, AR, >=99%, Benzoic acid, LR, >=99%, NSC149, orb1310251, orb3029218, SCHEMBL1518068, SCHEMBL1533094, SCHEMBL1939722, SCHEMBL3859000, SCHEMBL4626763, 31 - Preservatives in Mascara, BENZOICUM ACIDUM [HPUS], SCHEMBL11324395, HY-N0216R, Benzoic acid (7CI,8CI,9CI), Benzoic acid, analytical standard, Benzoic acid, p.a., 99.5%, MSK2501, BENZOIC ACID [GREEN BOOK], BDBM197302, HMS2092F18, HMS2267D03, HMS3652B03, HMS5082G22, Pharmakon1600-01503001, BENZOIC ACID [EP MONOGRAPH], HY-N0216, MBA96084, SAA21784, Tox21_202403, Tox21_300180, BENZOIC ACID [USP MONOGRAPH], EBC-04017, MFCD03456189, NSC758203, s4161, SBB040515, STK301730, Benzoic acid, ReagentPlus(R), 99%, Benzoic acid-d, 406679-59-2, AKOS000119619, BS-3752, CCG-213088, DB03793, FB33492, NSC-758203, ACIDUM BENZOICUM [WHO-IP LATIN], Benzoic acid 100 microg/mL in Acetone, Benzoic acid, >=99.5%, FCC, FG, Benzoic Acid (tablets), 100 x 1.0g, Benzoic acid, ACS reagent, >=99.5%, NCGC00091886-01, NCGC00091886-02, NCGC00091886-03, NCGC00091886-05, NCGC00254112-01, NCGC00259952-01, TIAPROFENIC ACID IMPURITY D [EP], Benzoic acid, USP, 99.5-100.5%, BP-30148, MSK2501-1000, SMR001252220, SY009192, Benzoic acid, tested according to Ph.Eur., SBI-0206720.P001, Benzoic acid, SAJ first grade, >=99.5%, DB-029471, B0062, B2635, Benzoic Acid(Discontinued,See C4X-18172), CS-0008257, NS00008785, ST45061539, SW219833-1, Benzoic acid, natural, >=99.5%, FCC, FG, Benzoic acid, SAJ special grade, >=99.5%, Benzoic acid, Vetec(TM) reagent grade, 98%, EN300-18007, 2-BENZOYL-5-METHOXYBENZOQUINONE_met032, Benzoic acid on polystyrene, 1.6-2.1 mmol/g, Benzoic acid, meets USP testing specifications, Benzoic acid, purified by sublimation, >=99%, C00180, C00539, D00038, D85168, MEFENAMIC ACID IMPURITY D [EP IMPURITY], AB00949635_05, AB00949635_06, Benzoic Acid 2000 microg/mL in Dichloromethane, Benzoic acid Solution in Acetonitrile, 1000?g/mL, F237766, F570965, Q191700, SR-05000001919, Benzoic acid, puriss. p.a., ACS reagent, 99.9%, SR-05000001919-1, 0BE368DC-6DE6-4927-AECF-E4BB2968A4A0, Benzoyl peroxide, hydrous Impurity B [EP IMPURITY], BRD-K53397409-001-11-5, BRD-K53397409-001-12-3, BRD-K53397409-001-13-1, GLYCOPYRRONIUM BROMIDE IMPURITY D [EP IMPURITY], Melting point standard 121-123C, analytical standard, METRONIDAZOLE BENZOATE IMPURITY C [EP IMPURITY], Z57127480, F2191-0092, Benzoic acid, NIST(R) SRM(R) 39j, calorimetric standard, Benzoic acid, Standard for quantitative NMR, TraceCERT(R), METHYLAMINOLEVULINATE HYDROCHLORIDE IMPURITY I [EP], Benzoic Acid Working Standard (Secondary Reference Standard), Benzoic acid, European Pharmacopoeia (EP) Reference Standard, Benzoic acid, for calorimetrical determination (approx. 26460 J/g), Benzoic acid, United States Pharmacopeia (USP) Reference Standard, InChI=1/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9, SS Benzoic Acid, 2000 mug/mL in dichloromethane, analytical standard, Benzoic acid, Pharmaceutical Secondary Standard, Certified Reference Material, Benzoic acid, puriss. p.a., ACS reagent, reag. Ph. Eur., >=99.9% (alkalimetric), B A, Benzoic acid, certified reference material for titrimetry, certified by BAM according to ISO 17025, >=99.5%, Benzoic acid, meets analytical specification of Ph. Eur., BP, USP, FCC, E210, 99.5-100.5% (alkalimetric), Mettler-Toledo Calibration substance ME 18555, Benzoic acid, analytical standard, for the calibration of the thermosystem 900, traceable to primary standards (LGC), ScavengePore(TM) benzoic acid, macroporous, 40-70 mesh, extent of labeling: 0.5-1.5 mmol per g loading
Bioactivity: -
Solubility in Different Solvents
| Solvent | Temperature [K] | Crystal form | Solubility [mg/mL] | Reference |
|---|---|---|---|---|
| 1-Butanol | 276.92 | - | 177.4 | [66] |
| 1-Butanol | 281.92 | - | 200.5 | [66] |
| 1-Butanol | 291.77 | - | 253.7 | [66] |
| 1-Butanol | 296.56 | - | 284.0 | [66] |
| 1-Butanol | 301.56 | - | 317.7 | [66] |
| 1-Butanol | 311.66 | - | 399.7 | [66] |
| 1-Butanol | 316.79 | - | 448.3 | [66] |
| 1-Butanol | 321.9 | - | 503.2 | [66] |
| 1-Butanol | 327.3 | - | 568.2 | [66] |
| 1-Octanol | 295.3 | - | 154.3 | [394] |
| 1-Octanol | 297.65 | - | 169.3 | [394] |
| 1-Octanol | 300.15 | - | 183.0 | [394] |
| 1-Octanol | 301.85 | - | 196.0 | [394] |
| 1-Octanol | 304.25 | - | 205.4 | [394] |
| 1-Octanol | 305.25 | - | 215.2 | [394] |
| 1-Octanol | 307.75 | - | 224.9 | [394] |
| 1-Octanol | 309.35 | - | 234.4 | [394] |
| 1-Octanol | 312.3 | - | 253.5 | [394] |
| 1-Octanol | 313.95 | - | 274.6 | [394] |
| 1-Octanol | 317.15 | - | 293.6 | [394] |
| 1-Octanol | 320.85 | - | 308.0 | [394] |
| 1-Octanol | 322.15 | - | 320.0 | [394] |
| 1-Propanol | 279.06 | - | 222.9 | [66] |
| 1-Propanol | 284.15 | - | 252.2 | [66] |
| 1-Propanol | 289.26 | - | 284.4 | [66] |
| 1-Propanol | 294.47 | - | 320.2 | [66] |
| 1-Propanol | 299.65 | - | 360.0 | [66] |
| 1-Propanol | 304.75 | - | 404.2 | [66] |
| 1-Propanol | 310.06 | - | 454.0 | [66] |
| 1-Propanol | 315.41 | - | 510.4 | [66] |
| 1-Propanol | 320.77 | - | 574.3 | [66] |
| 1-Propanol | 326.16 | - | 647.8 | [66] |
| Amyl Acetate | 283.15 | - | 83.4 | [392] |
| Amyl Acetate | 288.15 | - | 104.6 | [392] |
| Amyl Acetate | 293.15 | - | 126.3 | [392] |
| Amyl Acetate | 298.15 | - | 154.6 | [392] |
| Amyl Acetate | 303.15 | - | 177.2 | [392] |
| Amyl Acetate | 308.15 | - | 199.2 | [392] |
| Amyl Acetate | 313.15 | - | 234.2 | [392] |
| Amyl Acetate | 318.15 | - | 268.5 | [392] |
| Amyl Acetate | 323.15 | - | 311.0 | [392] |
| Amyl Acetate | 328.15 | - | 363.4 | [392] |
| Chloroform | 278.15 | - | 124.0 | [391] |
| Chloroform | 283.15 | - | 145.0 | [391] |
| Chloroform | 293.15 | - | 195.9 | [391] |
| Chloroform | 303.15 | - | 267.3 | [391] |
| Chloroform | 313.15 | - | 361.6 | [391] |
| Chloroform | 323.15 | - | 495.8 | [391] |
| Cyclohexane | 283.15 | - | 6.9 | [391] |
| Cyclohexane | 293.15 | - | 10.0 | [391] |
| Cyclohexane | 303.15 | - | 17.0 | [391] |
| Cyclohexane | 313.15 | - | 28.3 | [391] |
| Cyclohexane | 323.15 | - | 44.2 | [391] |
| Cyclohexanone | 286.15 | - | 250.4 | [393] |
| Cyclohexanone | 288.95 | - | 261.7 | [393] |
| Cyclohexanone | 294.15 | - | 288.3 | [393] |
| Cyclohexanone | 299.15 | - | 331.5 | [393] |
| Cyclohexanone | 303.65 | - | 372.4 | [393] |
| Cyclohexanone | 307.95 | - | 418.0 | [393] |
| Cyclohexanone | 316.15 | - | 469.5 | [393] |
| Cyclohexanone | 319.15 | - | 526.5 | [393] |
| Cyclohexanone | 322.15 | - | 580.2 | [393] |
| Cyclohexanone | 326.15 | - | 645.8 | [393] |
| Dimethylacetamide | 288.65 | - | 1172.0 | [393] |
| Dimethylacetamide | 293.35 | - | 1179.8 | [393] |
| Dimethylacetamide | 302.15 | - | 1183.7 | [393] |
| Dimethylacetamide | 308.65 | - | 1214.3 | [393] |
| Dimethylacetamide | 311.65 | - | 1238.6 | [393] |
| Dimethylacetamide | 315.15 | - | 1271.4 | [393] |
| Dimethylacetamide | 318.15 | - | 1314.0 | [393] |
| Dimethylacetamide | 320.65 | - | 1365.3 | [393] |
| Dimethylacetamide | 324.15 | - | 1437.2 | [393] |
| Dimethylacetamide | 329.15 | - | 1544.8 | [393] |
| Ethanol | 278.15 | - | 312.3 | [391] |
| Ethanol | 283.15 | - | 341.3 | [391] |
| Ethanol | 293.15 | - | 416.6 | [391] |
| Ethanol | 303.15 | - | 504.6 | [391] |
| Ethanol | 313.15 | - | 625.3 | [391] |
| Ethanol | 323.15 | - | 771.2 | [391] |
| Ethyl acetate | 279.67 | - | 149.6 | [66] |
| Ethyl acetate | 285.24 | - | 173.0 | [66] |
| Ethyl acetate | 289.24 | - | 192.3 | [66] |
| Ethyl acetate | 293.36 | - | 214.2 | [66] |
| Ethyl acetate | 298.93 | - | 247.7 | [66] |
| Ethyl acetate | 303.76 | - | 280.5 | [66] |
| Ethyl acetate | 308.76 | - | 317.3 | [66] |
| Ethyl acetate | 313.66 | - | 359.1 | [66] |
| Ethyl acetate | 318.65 | - | 406.4 | [66] |
| Ethyl acetate | 323.56 | - | 460.6 | [66] |
| Ethyl acetate | 326.5 | - | 524.5 | [66] |
| Ethylene Glycol | 291.65 | - | 103.1 | [393] |
| Ethylene Glycol | 298.15 | - | 124.4 | [393] |
| Ethylene Glycol | 300.95 | - | 140.1 | [393] |
| Ethylene Glycol | 303.15 | - | 161.1 | [393] |
| Ethylene Glycol | 306.65 | - | 194.7 | [393] |
| Ethylene Glycol | 310.15 | - | 233.0 | [393] |
| Ethylene Glycol | 314.15 | - | 271.8 | [393] |
| Ethylene Glycol | 320.15 | - | 349.9 | [393] |
| Ethylene Glycol | 324.15 | - | 395.1 | [393] |
| Ethylene Glycol | 330.65 | - | 485.7 | [393] |
| Heptane | 278.15 | - | 4.3 | [391] |
| Heptane | 283.15 | - | 5.1 | [391] |
| Heptane | 293.15 | - | 8.4 | [391] |
| Heptane | 303.15 | - | 12.5 | [391] |
| Heptane | 313.15 | - | 18.3 | [391] |
| Heptane | 323.15 | - | 27.4 | [391] |
| Isobutyl Acetate | 299.73 | - | 148.0 | [395] |
| Isobutyl Acetate | 302.46 | - | 158.8 | [395] |
| Isobutyl Acetate | 307.34 | - | 195.2 | [395] |
| Isobutyl Acetate | 313.61 | - | 235.0 | [395] |
| Isobutyl Acetate | 322.93 | - | 301.1 | [395] |
| Isobutyl Acetate | 328.98 | - | 363.8 | [395] |
| Isobutyl Acetate | 332.24 | - | 394.6 | [395] |
| Isobutyl Acetate | 334.34 | - | 419.8 | [395] |
| Isobutyl Acetate | 335.58 | - | 442.4 | [395] |
| Isobutyl Acetate | 336.03 | - | 444.2 | [395] |
| Isobutyl Acetate | 337.33 | - | 465.6 | [395] |
| Isobutyl Acetate | 337.67 | - | 469.5 | [395] |
| Isobutyl Acetate | 338.76 | - | 483.4 | [395] |
| Isobutyl Acetate | 339.37 | - | 491.5 | [395] |
| Isobutyl Acetate | 339.86 | - | 506.3 | [395] |
| Isobutyl Acetate | 341.48 | - | 527.3 | [395] |
| Isobutyl Acetate | 342.69 | - | 552.0 | [395] |
| Isobutyl Acetate | 343.67 | - | 572.0 | [395] |
| Methanol | 278.0 | - | 383.2 | [66] |
| Methanol | 285.5 | - | 448.6 | [66] |
| Methanol | 292.23 | - | 513.5 | [66] |
| Methanol | 298.99 | - | 586.0 | [66] |
| Methanol | 304.78 | - | 654.3 | [66] |
| Methanol | 312.56 | - | 756.5 | [66] |
| Methanol | 319.32 | - | 857.6 | [66] |
| Methanol | 323.49 | - | 923.5 | [66] |
| Methyl acetate | 283.15 | - | 223.0 | [392] |
| Methyl acetate | 288.15 | - | 277.8 | [392] |
| Methyl acetate | 293.15 | - | 326.5 | [392] |
| Methyl acetate | 298.15 | - | 377.5 | [392] |
| Methyl acetate | 303.15 | - | 411.0 | [392] |
| Methyl acetate | 308.15 | - | 468.2 | [392] |
| Methyl acetate | 313.15 | - | 526.0 | [392] |
| Methyl acetate | 318.15 | - | 582.8 | [392] |
| Methyl acetate | 323.15 | - | 687.6 | [392] |
| Methyl acetate | 328.15 | - | 781.4 | [392] |
| Methyl ethyl ketone | 278.65 | - | 210.1 | [66] |
| Methyl ethyl ketone | 284.29 | - | 239.4 | [66] |
| Methyl ethyl ketone | 289.86 | - | 271.9 | [66] |
| Methyl ethyl ketone | 295.54 | - | 309.7 | [66] |
| Methyl ethyl ketone | 301.27 | - | 350.8 | [66] |
| Methyl ethyl ketone | 307.1 | - | 398.2 | [66] |
| Methyl ethyl ketone | 313.04 | - | 452.8 | [66] |
| Methyl ethyl ketone | 319.06 | - | 515.5 | [66] |
| Methyl ethyl ketone | 325.2 | - | 588.5 | [66] |
| Methyl isobutyl ketone | 276.45 | - | 122.5 | [66] |
| Methyl isobutyl ketone | 281.66 | - | 139.8 | [66] |
| Methyl isobutyl ketone | 287.16 | - | 159.2 | [66] |
| Methyl isobutyl ketone | 292.73 | - | 181.1 | [66] |
| Methyl isobutyl ketone | 298.25 | - | 205.9 | [66] |
| Methyl isobutyl ketone | 303.76 | - | 234.1 | [66] |
| Methyl isobutyl ketone | 309.36 | - | 266.3 | [66] |
| Methyl isobutyl ketone | 315.05 | - | 303.4 | [66] |
| Methyl isobutyl ketone | 320.74 | - | 338.9 | [66] |
| Methyl isobutyl ketone | 325.16 | - | 367.5 | [66] |
| Octane | 313.15 | - | 18.0 | [393] |
| Octane | 322.35 | - | 24.8 | [393] |
| Octane | 325.15 | - | 27.39 | [393] |
| Octane | 329.15 | - | 33.76 | [393] |
| Octane | 334.15 | - | 43.89 | [393] |
| Octane | 338.35 | - | 55.06 | [393] |
| Octane | 342.65 | - | 67.04 | [393] |
| Octane | 345.15 | - | 74.52 | [393] |
| Octane | 348.15 | - | 87.09 | [393] |
| Octane | 354.15 | - | 107.5 | [393] |
| Pentane | 278.15 | - | 4.4 | [391] |
| Pentane | 283.15 | - | 5.4 | [391] |
| Pentane | 293.15 | - | 7.5 | [391] |
| Pentane | 303.15 | - | 11.6 | [391] |
| Propionic Acid | 291.15 | - | 280.2 | [393] |
| Propionic Acid | 294.65 | - | 286.1 | [393] |
| Propionic Acid | 300.15 | - | 334.4 | [393] |
| Propionic Acid | 304.45 | - | 380.0 | [393] |
| Propionic Acid | 308.15 | - | 435.9 | [393] |
| Propionic Acid | 314.15 | - | 491.5 | [393] |
| Propionic Acid | 317.15 | - | 533.8 | [393] |
| Propionic Acid | 322.15 | - | 590.4 | [393] |
| Propionic Acid | 325.15 | - | 655.3 | [393] |
| Propionic Acid | 330.15 | - | 781.8 | [393] |
| Toluene | 278.15 | - | 42.3 | [391] |
| Toluene | 283.15 | - | 52.2 | [391] |
| Toluene | 293.15 | - | 75.9 | [391] |
| Toluene | 303.15 | - | 111.0 | [391] |
| Toluene | 313.15 | - | 165.0 | [391] |
| Toluene | 323.15 | - | 240.7 | [391] |
| isopropyl acetate | 276.27 | - | 100.1 | [66] |
| isopropyl acetate | 283.74 | - | 123.7 | [66] |
| isopropyl acetate | 288.69 | - | 141.3 | [66] |
| isopropyl acetate | 293.67 | - | 160.9 | [66] |
| isopropyl acetate | 298.34 | - | 183.1 | [66] |
| isopropyl acetate | 303.36 | - | 207.9 | [66] |
| isopropyl acetate | 308.33 | - | 236.0 | [66] |
| isopropyl acetate | 313.25 | - | 267.8 | [66] |
| isopropyl acetate | 318.25 | - | 304.0 | [66] |
| isopropyl acetate | 324.02 | - | 349.8 | [66] |
| m-Xylene | 296.15 | - | 68.77 | [393] |
| m-Xylene | 302.15 | - | 88.33 | [393] |
| m-Xylene | 306.15 | - | 100.3 | [393] |
| m-Xylene | 312.65 | - | 128.8 | [393] |
| m-Xylene | 315.15 | - | 143.7 | [393] |
| m-Xylene | 320.15 | - | 175.8 | [393] |
| m-Xylene | 323.15 | - | 201.8 | [393] |
| m-Xylene | 330.65 | - | 270.2 | [393] |
| m-Xylene | 334.15 | - | 310.7 | [393] |
| m-Xylene | 336.15 | - | 329.2 | [393] |
| o-Xylene | 297.15 | - | 70.65 | [393] |
| o-Xylene | 300.15 | - | 79.73 | [393] |
| o-Xylene | 303.15 | - | 93.46 | [393] |
| o-Xylene | 308.65 | - | 112.2 | [393] |
| o-Xylene | 311.15 | - | 129.2 | [393] |
| o-Xylene | 316.15 | - | 159.7 | [393] |
| o-Xylene | 321.15 | - | 190.1 | [393] |
| o-Xylene | 325.15 | - | 227.9 | [393] |
| o-Xylene | 332.15 | - | 271.6 | [393] |
| o-Xylene | 334.15 | - | 306.1 | [393] |
| p-Xylene | 295.15 | - | 66.21 | [393] |
| p-Xylene | 299.65 | - | 78.94 | [393] |
| p-Xylene | 302.15 | - | 87.51 | [393] |
| p-Xylene | 307.15 | - | 102.8 | [393] |
| p-Xylene | 311.45 | - | 125.9 | [393] |
| p-Xylene | 320.65 | - | 167.4 | [393] |
| p-Xylene | 323.15 | - | 194.5 | [393] |
| p-Xylene | 326.95 | - | 225.0 | [393] |
| p-Xylene | 331.15 | - | 265.0 | [393] |
| p-Xylene | 335.15 | - | 306.1 | [393] |
Molecule 3D descriptors
| Descriptor | Value |
|---|---|
| PMI1 | 129.8098 |
| PMI2 | 414.5168 |
| PMI3 | 544.3266 |
| NPR1 | 0.2385 |
| NPR2 | 0.7615 |
| RadiusOfGyration | 2.1112 |
| InertialShapeFactor | 0.0059 |
| Eccentricity | 0.9711 |
| Asphericity | 0.4552 |
| SpherocityIndex | 0.0000 |
| PBF | 0.0000 |