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

• ChemBase ID: 291619
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: OCCCc1ccc(Br)cc1F
• Canonical SMILES: OCCCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H10BrFO/c10-8-4-3-7(2-1-5-12)9(11)6-8/h3-4,6,12H,1-2,5H2
• InChIKey: FCONJJUHDSNWII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1057671-56-3
• MDL Number: MFCD09028723
• PubChem SID: 180677150
• PubChem CID: 53434323

CALCULATED PROPERTIES

• Acid pKa: 15.963242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8505805
• LogD (pH = 7.4): 2.8505805
• Log P: 2.8505805
• Molar Refractivity: 50.0691 cm^3
• Polarizability: 18.979551 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%