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

• ChemBase ID: 241690
• Molecular Formular: C9H8ClF3O
• Molecular Mass: 224.6074296
• Monoisotopic Mass: 224.02157722
• SMILES: C(C(Cc1cc(Cl)ccc1)O)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)CC(C(F)(F)F)O
• InChI: InChI=1S/C9H8ClF3O/c10-7-3-1-2-6(4-7)5-8(14)9(11,12)13/h1-4,8,14H,5H2
• InChIKey: SVEIEDFKSFGRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16615958
• PubChem SID: 164297600
• PubChem CID: 62962972

CALCULATED PROPERTIES

• Acid pKa: 11.28396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1134646
• LogD (pH = 7.4): 3.1134086
• Log P: 3.1134653
• Molar Refractivity: 47.554 cm^3
• Polarizability: 17.723558 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.619

Product Information

• Purity: 95%