1-(4-bromo-3-fluorophenyl)propan-2-ol

• ChemBase ID: 235319
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: c1(c(ccc(c1)CC(O)C)Br)F
• Canonical SMILES: CC(Cc1ccc(c(c1)F)Br)O
• InChI: InChI=1S/C9H10BrFO/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5-6,12H,4H2,1H3
• InChIKey: XBTSZRSKEJIMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-fluorophenyl)propan-2-ol
• IUPAC Traditional name: 1-(4-bromo-3-fluorophenyl)propan-2-ol
• Synonyms: 1-(4-bromo-3-fluorophenyl)propan-2-ol

Database IDs

• MDL Number: MFCD22056402
• PubChem SID: 164291229
• PubChem CID: 71755482

CALCULATED PROPERTIES

• Acid pKa: 15.523408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8225868
• LogD (pH = 7.4): 2.8225868
• Log P: 2.8225868
• Molar Refractivity: 49.8869 cm^3
• Polarizability: 18.983423 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%