(4-chloro-2,3,6-trifluorophenyl)methanol

• ChemBase ID: 100099
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: OCc1c(c(c(cc1F)Cl)F)F
• Canonical SMILES: OCc1c(F)cc(c(c1F)F)Cl
• InChI: InChI=1S/C7H4ClF3O/c8-4-1-5(9)3(2-12)6(10)7(4)11/h1,12H,2H2
• InChIKey: ZHKDUZIFNFQCPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2,3,6-trifluorophenyl)methanol
• IUPAC Traditional name: (4-chloro-2,3,6-trifluorophenyl)methanol
• Synonyms: (4-Chloro-2,3,6-trifluorophenyl)methanol; 4-Chloro-2,3,6-trifluorobenzyl alcohol

Database IDs

• CAS Number: 252004-68-5
• MDL Number: MFCD03094475
• PubChem SID: 162086337
• PubChem CID: 2773841

CALCULATED PROPERTIES

• Acid pKa: 13.844837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2380466
• LogD (pH = 7.4): 2.2380464
• Log P: 2.2380466
• Molar Refractivity: 38.3279 cm^3
• Polarizability: 14.166457 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-43°C

Safety Information

• Storage Warning: Irritant