2-bromo-1-(4-chlorophenyl)propan-1-one

• ChemBase ID: 230954
• Molecular Formular: C9H8BrClO
• Molecular Mass: 247.51622
• Monoisotopic Mass: 245.94470456
• SMILES: C(=O)(c1ccc(cc1)Cl)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Cl)Br
• InChI: InChI=1S/C9H8BrClO/c1-6(10)9(12)7-2-4-8(11)5-3-7/h2-6H,1H3
• InChIKey: SAKMPXRILWVZEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-chlorophenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-chlorophenyl)propan-1-one
• Synonyms: 2-Bromo-1-(4-chloro-phenyl)-propan-1-one

Database IDs

• CAS Number: 877-37-2
• MDL Number: MFCD00018687
• PubChem SID: 164286864
• PubChem CID: 3788219

CALCULATED PROPERTIES

• Acid pKa: 15.884658
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4265413
• LogD (pH = 7.4): 3.4265413
• Log P: 3.4265413
• Molar Refractivity: 53.4962 cm^3
• Polarizability: 20.555925 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%