(1S)-1-(3-bromo-4-fluorophenyl)ethan-1-ol

• ChemBase ID: 262791
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: c1(cc(ccc1F)[C@@H](O)C)Br
• Canonical SMILES: C[C@@H](c1ccc(c(c1)Br)F)O
• InChI: InChI=1S/C8H8BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5,11H,1H3/t5-/m0/s1
• InChIKey: TWIOVUXOLMANJU-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(3-bromo-4-fluorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(3-bromo-4-fluorophenyl)ethanol
• Synonyms: (1S)-1-(3-bromo-4-fluorophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863797
• PubChem SID: 164318701
• PubChem CID: 25324469

CALCULATED PROPERTIES

• Acid pKa: 14.691529
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5339255
• LogD (pH = 7.4): 2.5339255
• Log P: 2.5339255
• Molar Refractivity: 45.1319 cm^3
• Polarizability: 17.24984 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.419

Product Information

• Purity: 95%