Triclocarban

Compound Structure

CAS Number: 101-20-2

Molecular Mass: 315.6 g/mol

Formula: C13H9Cl3N2O

Smiles: O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1,4-Dioxane 288.15 - 3.841 [472]
1,4-Dioxane 293.15 - 6.532 [472]
1,4-Dioxane 298.15 - 8.821 [472]
1,4-Dioxane 303.15 - 14.82 [472]
1,4-Dioxane 308.15 - 24.13 [472]
1,4-Dioxane 313.15 - 34.04 [472]
1,4-Dioxane 318.15 - 51.5 [472]
Cyclohexane 288.15 - 5.0 × 10⁻⁴ [472]
Cyclohexane 293.15 - 8.0 × 10⁻⁴ [472]
Cyclohexane 298.15 - 0.0012 [472]
Cyclohexane 303.15 - 0.0021 [472]
Cyclohexane 308.15 - 0.0034 [472]
Cyclohexane 313.15 - 0.0052 [472]
Cyclohexane 318.15 - 0.0077 [472]
Ethylene Glycol 288.15 - 0.0241 [471]
Ethylene Glycol 293.15 - 0.0333 [471]
Ethylene Glycol 298.15 - 0.0468 [471]
Ethylene Glycol 303.15 - 0.0575 [471]
Ethylene Glycol 308.15 - 0.0772 [471]
Ethylene Glycol 313.15 - 0.1194 [471]
Ethylene Glycol 318.15 - 0.147 [471]
Water 303.15 - 1.0 × 10⁻⁴ [471]
Water 308.15 - 1.0 × 10⁻⁴ [471]
Water 313.15 - 1.3 × 10⁻⁴ [471]
Water 318.15 - 2.0 × 10⁻⁴ [471]

Molecule 3D descriptors

Descriptor Value
PMI1 420.9788
PMI2 6936.2062
PMI3 7323.5163
NPR1 0.0575
NPR2 0.9471
RadiusOfGyration 4.8228
InertialShapeFactor 0.0022
Eccentricity 0.9983
Asphericity 0.8374
SpherocityIndex 0.0190
PBF 0.2701