1-(4-bromophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 272251
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(C(c1ccc(cc1)Br)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)c1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrF3O/c9-6-3-1-5(2-4-6)7(13)8(10,11)12/h1-4,7,13H
• InChIKey: PHWPRSZULISLMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(4-bromophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(4-bromophenyl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD12786801
• PubChem SID: 164328161
• PubChem CID: 11219024

CALCULATED PROPERTIES

• Acid pKa: 10.7411785
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9895096
• LogD (pH = 7.4): 2.9893143
• Log P: 2.989512
• Molar Refractivity: 45.617 cm^3
• Polarizability: 17.168102 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 2.74

Product Information

• Purity: 95%