1-(3-bromo-5-fluorophenyl)propan-2-ol

• ChemBase ID: 235147
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: c1(cc(cc(c1)Br)F)CC(O)C
• Canonical SMILES: CC(Cc1cc(F)cc(c1)Br)O
• InChI: InChI=1S/C9H10BrFO/c1-6(12)2-7-3-8(10)5-9(11)4-7/h3-6,12H,2H2,1H3
• InChIKey: YQUVXYWQOWWRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-fluorophenyl)propan-2-ol
• IUPAC Traditional name: 1-(3-bromo-5-fluorophenyl)propan-2-ol
• Synonyms: 1-(3-bromo-5-fluorophenyl)propan-2-ol

Database IDs

• MDL Number: MFCD22056371
• PubChem SID: 164291057
• PubChem CID: 71755444

CALCULATED PROPERTIES

• Acid pKa: 15.512972
• 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: 18.97705 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%