1-(4-bromophenyl)-2-chloroethan-1-one

• ChemBase ID: 180294
• Molecular Formular: C8H6BrClO
• Molecular Mass: 233.48964
• Monoisotopic Mass: 231.92905449
• SMILES: C(=O)(c1ccc(cc1)Br)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C8H6BrClO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2
• InChIKey: HCQNNQFCUAGJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-2-chloroethanone
• Synonyms: 1-(4-Bromophenyl)-2-chloroethanone; p-Bromo-2-chloroacetophenone; 1-(4-Bromo-phenyl)-2-chloro-ethanone

Database IDs

• CAS Number: 4209-02-3
• MDL Number: MFCD00095178
• PubChem SID: 164236204
• PubChem CID: 77882

CALCULATED PROPERTIES

• Acid pKa: 15.329301
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8369899
• LogD (pH = 7.4): 2.8369899
• Log P: 2.8369899
• Molar Refractivity: 48.8368 cm^3
• Polarizability: 18.790773 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.633

Product Information

• Purity: 95%; 95+%