2-bromo-1-(3-chloro-4-methylphenyl)propan-1-one

• ChemBase ID: 79302
• Molecular Formular: C10H10BrClO
• Molecular Mass: 261.5428
• Monoisotopic Mass: 259.96035462
• SMILES: O=C(c1ccc(c(c1)Cl)C)C(Br)C
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)Cl)C)Br
• InChI: InChI=1S/C10H10BrClO/c1-6-3-4-8(5-9(6)12)10(13)7(2)11/h3-5,7H,1-2H3
• InChIKey: RGMFWCVOMGKIJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chloro-4-methylphenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chloro-4-methylphenyl)propan-1-one
• Synonyms: 2-Bromo-1-(3-chloro-4-methylphenyl)propan-1-one; 2-Bromo-3'-chloro-4'-methylpropiophenone; 2-bromo-1-(3-chloro-4-methylphenyl)propan-1-one

Database IDs

• CAS Number: 175135-93-0
• MDL Number: MFCD00067862
• PubChem SID: 162044065
• PubChem CID: 2774950

CALCULATED PROPERTIES

• Acid pKa: 15.94101
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9399626
• LogD (pH = 7.4): 3.9399626
• Log P: 3.9399626
• Molar Refractivity: 58.5374 cm^3
• Polarizability: 22.292946 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 121°C/0.3mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: TECH