1-(4-bromophenyl)-4-chlorobutan-1-one

• ChemBase ID: 295914
• Molecular Formular: C10H10BrClO
• Molecular Mass: 261.5428
• Monoisotopic Mass: 259.96035462
• SMILES: c1cc(ccc1C(=O)CCCCl)Br
• Canonical SMILES: ClCCCC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrClO/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-6H,1-2,7H2
• InChIKey: WJKPUMBLABGUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-4-chlorobutan-1-one
• IUPAC Traditional name: 1-(4-bromophenyl)-4-chlorobutan-1-one
• Synonyms: 4'-Bromo-4-chlorobutyrophenone; 4'-溴-4-氯苯丁酮

Database IDs

• CAS Number: 4559-96-0
• EC Number: 224-930-3
• MDL Number: MFCD00001006
• PubChem SID: 180681445
• PubChem CID: 78317

CALCULATED PROPERTIES

• Acid pKa: 16.001318
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3626637
• LogD (pH = 7.4): 3.3626637
• Log P: 3.3626637
• Molar Refractivity: 58.2912 cm^3
• Polarizability: 22.405518 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-38°C
• Flash Point: >110°C(230°F)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%