1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 271578
• Molecular Formular: C8H6ClF3O
• Molecular Mass: 210.5808496
• Monoisotopic Mass: 210.00592715
• SMILES: C(C(c1cc(Cl)ccc1)O)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C8H6ClF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H
• InChIKey: IFUMGCOCVZUIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(3-chlorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(3-chlorophenyl)-2,2,2-trifluoroethan-1-ol; 1-(3-Chlorophenyl)-2,2,2-trifluoroethanol

Database IDs

• CAS Number: 81577-11-9
• MDL Number: MFCD00461901
• PubChem SID: 164327488
• PubChem CID: 12184802

CALCULATED PROPERTIES

• Acid pKa: 10.686597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8248012
• LogD (pH = 7.4): 2.8245797
• Log P: 2.824804
• Molar Refractivity: 42.799 cm^3
• Polarizability: 16.002792 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.59

Product Information

• Purity: 95%; 97%