Triclosan

Compound Structure

CAS Number: 3380-34-5

Molecular Mass: 289.5 g/mol

Formula: C12H7Cl3O2

Smiles: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

Synonymes:

Bioactivity: -

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1-Octanol 293.15 - 16.5 [422]
1-Octanol 298.15 - 46.8 [422]
1-Octanol 303.15 - 154.9 [422]
1-Octanol 308.15 - 337.2 [422]
1-Octanol 313.15 - 718.8 [422]
Chloroform 293.15 - 1780.0 [422]
Chloroform 298.15 - 2513.0 [422]
Chloroform 303.15 - 3577.0 [422]
Chloroform 308.15 - 4523.0 [422]
Chloroform 313.15 - 6065.0 [422]
Ethanol 293.15 - 2466.0 [422]
Ethanol 298.15 - 4022.0 [422]
Ethanol 303.15 - 6500.0 [422]
Ethanol 308.15 - 9222.0 [422]
Ethanol 313.15 - 1.463 × 10⁴ [422]
Heptane 293.15 - 31.31 [422]
Heptane 298.15 - 57.81 [422]
Heptane 303.15 - 85.75 [422]
Heptane 308.15 - 124.8 [422]
Heptane 313.15 - 168.9 [422]

Molecule 3D descriptors

Descriptor Value
PMI1 741.5933
PMI2 3232.1734
PMI3 3590.1903
NPR1 0.2066
NPR2 0.9003
RadiusOfGyration 3.6141
InertialShapeFactor 0.0012
Eccentricity 0.9784
Asphericity 0.5050
SpherocityIndex 0.3523
PBF 0.9638