[3-chloro-5-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 292418
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: OCc1cc(Cl)cc(c1)C(F)(F)F
• Canonical SMILES: OCc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3,13H,4H2
• InChIKey: RHHJWEABQQBUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-chloro-5-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [3-chloro-5-(trifluoromethyl)phenyl]methanol
• Synonyms: (3-Chloro-5-(trifluoromethyl)phenyl)methanol

Database IDs

• CAS Number: 886496-87-3
• PubChem SID: 180677949
• PubChem CID: 3857254

CALCULATED PROPERTIES

• Acid pKa: 14.786306
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6877892
• LogD (pH = 7.4): 2.6877892
• Log P: 2.6877892
• Molar Refractivity: 43.6524 cm^3
• Polarizability: 15.990593 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%