2-bromo-1-(3-chloro-4-fluorophenyl)ethan-1-one

• ChemBase ID: 96887
• Molecular Formular: C8H5BrClFO
• Molecular Mass: 251.4801032
• Monoisotopic Mass: 249.91963268
• SMILES: O=C(c1ccc(c(c1)Cl)F)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H5BrClFO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3H,4H2
• InChIKey: JOCPGHGWUUBURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chloro-4-fluorophenyl)ethanone
• Synonyms: 2-Bromo-3'-chloro-4'-fluoroacetophenone; 2-Bromo-1-(3-chloro-4-fluorophenyl)ethan-1-one; 3-Chloro-4-fluorophenacyl bromide 98%; 2-bromo-1-(3-chloro-4-fluorophenyl)ethan-1-one

Database IDs

• CAS Number: 63529-30-6
• MDL Number: MFCD05154991
• PubChem SID: 162083531
• PubChem CID: 2782785

CALCULATED PROPERTIES

• Acid pKa: 15.430238
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.000479
• LogD (pH = 7.4): 3.000479
• Log P: 3.000479
• Molar Refractivity: 49.2187 cm^3
• Polarizability: 18.64452 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C
• Flash Point: 110°C
• Hydrophobicity(logP): 2.792

Safety Information

• Storage Warning: Toxic/Lachrymatory/Keep Cold/Store under Argon

Product Information

• Purity: 95%