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

• ChemBase ID: 273486
• Molecular Formular: C9H8ClF3O
• Molecular Mass: 224.6074296
• Monoisotopic Mass: 224.02157722
• SMILES: C(C(Cc1ccc(Cl)cc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4,8,14H,5H2
• InChIKey: IYYUIIVBJNRBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
• IUPAC Traditional name: 3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
• Synonyms: 3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol

Database IDs

• MDL Number: MFCD16615959
• PubChem SID: 164329396
• PubChem CID: 54592855

CALCULATED PROPERTIES

• Acid pKa: 11.294124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1134646
• LogD (pH = 7.4): 3.1134098
• Log P: 3.1134653
• Molar Refractivity: 47.554 cm^3
• Polarizability: 17.72181 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%