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

• ChemBase ID: 286195
• Molecular Formular: C9H10BrFO
• Molecular Mass: 233.0775032
• Monoisotopic Mass: 231.98990516
• SMILES: c1(c(ccc(c1)F)Br)CC(O)C
• Canonical SMILES: CC(Cc1cc(F)ccc1Br)O
• InChI: InChI=1S/C9H10BrFO/c1-6(12)4-7-5-8(11)2-3-9(7)10/h2-3,5-6,12H,4H2,1H3
• InChIKey: IYHLRAUXPBWMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16821001
• PubChem SID: 180671726
• PubChem CID: 62605941

CALCULATED PROPERTIES

• Acid pKa: 15.475758
• 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: 18.9781 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%