[5-chloro-2-(trifluoromethyl)phenyl]methanol

• ChemBase ID: 7093
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: c1(ccc(c(c1)CO)C(F)(F)F)Cl
• Canonical SMILES: OCc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C8H6ClF3O/c9-6-1-2-7(8(10,11)12)5(3-6)4-13/h1-3,13H,4H2
• InChIKey: LUMJBVGPYBBQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-chloro-2-(trifluoromethyl)phenyl]methanol
• IUPAC Traditional name: [5-chloro-2-(trifluoromethyl)phenyl]methanol
• Synonyms: 5-Chloro-2-(trifluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 261763-21-7
• MDL Number: MFCD01631355
• PubChem SID: 160970400
• PubChem CID: 2778112

CALCULATED PROPERTIES

• Acid pKa: 14.623918
• 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: 15.988988 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false