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

• ChemBase ID: 286196
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(C(c1cc(Br)ccc1)O)(F)(F)F
• Canonical SMILES: Brc1cccc(c1)C(C(F)(F)F)O
• InChI: InChI=1S/C8H6BrF3O/c9-6-3-1-2-5(4-6)7(13)8(10,11)12/h1-4,7,13H
• InChIKey: YJAXYKDDEAMXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 446-63-9
• MDL Number: MFCD16067907
• PubChem SID: 180671727
• PubChem CID: 23423062

CALCULATED PROPERTIES

• Acid pKa: 10.706476
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9895093
• LogD (pH = 7.4): 2.9892979
• Log P: 2.989512
• Molar Refractivity: 45.617 cm^3
• Polarizability: 17.168127 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%; 97%