2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

• ChemBase ID: 94532
• Molecular Formular: C9H5ClF6O
• Molecular Mass: 278.5788192
• Monoisotopic Mass: 277.99331178
• SMILES: Clc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H5ClF6O/c10-6-3-1-5(2-4-6)7(17,8(11,12)13)9(14,15)16/h1-4,17H
• InChIKey: BDVVJTPJVCAQGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• IUPAC Traditional name: 2-(4-chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
• Synonyms: Bis(trifluoromethyl)(4-chlorophenyl)carbinol; 4-Chloro-alpha,alpha-bis(trifluoromethyl)benzyl alcohol; 1-Chloro-4-[perfluoro(2-hydroxyprop-2-yl)]benzene; 2-(4-Chlorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol 98%

Database IDs

• CAS Number: 2010-63-1
• MDL Number: MFCD00041489
• PubChem SID: 162081186
• PubChem CID: 519744

CALCULATED PROPERTIES

• Acid pKa: 7.390877
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6981266
• LogD (pH = 7.4): 3.3984976
• Log P: 3.703669
• Molar Refractivity: 48.1387 cm^3
• Polarizability: 17.71732 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189-191°C

Safety Information

• Storage Warning: Irritant