1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-ol

• ChemBase ID: 271453
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: c1(C(C(F)(F)F)O)c(ccc(c1)Br)F
• Canonical SMILES: OC(C(F)(F)F)c1cc(Br)ccc1F
• InChI: InChI=1S/C8H5BrF4O/c9-4-1-2-6(10)5(3-4)7(14)8(11,12)13/h1-3,7,14H
• InChIKey: FRYOXCMTJUDLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-ol
• IUPAC Traditional name: 1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethanol
• Synonyms: 1-(5-bromo-2-fluorophenyl)-2,2,2-trifluoroethan-1-ol

Database IDs

• MDL Number: MFCD16067891
• PubChem SID: 164327363
• PubChem CID: 50990574

CALCULATED PROPERTIES

• Acid pKa: 10.344894
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1322076
• LogD (pH = 7.4): 3.1317217
• Log P: 3.1322138
• Molar Refractivity: 45.8334 cm^3
• Polarizability: 17.14433 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.883

Product Information

• Purity: 95%