[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 93077
• Molecular Formular: C8H5ClF4O
• Molecular Mass: 228.5713128
• Monoisotopic Mass: 227.99650534
• SMILES: Fc1c(c(ccc1Cl)C(F)(F)F)CO
• Canonical SMILES: OCc1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H5ClF4O/c9-6-2-1-5(8(11,12)13)4(3-14)7(6)10/h1-2,14H,3H2
• InChIKey: VDEDOZYRVFBTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methanol
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)benzyl alcohol

Database IDs

• MDL Number: MFCD01631345
• PubChem SID: 162079773
• PubChem CID: 2773758

CALCULATED PROPERTIES

• Acid pKa: 14.154966
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.830491
• LogD (pH = 7.4): 2.830491
• Log P: 2.830491
• Molar Refractivity: 43.8688 cm^3
• Polarizability: 15.943096 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant