2-bromo-1-(3,4-dimethylphenyl)ethan-1-one

• ChemBase ID: 229426
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: c1(cc(c(cc1)C)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C10H11BrO/c1-7-3-4-9(5-8(7)2)10(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: LTCYMNSEASALNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dimethylphenyl)ethanone
• Synonyms: 2-Bromo-1-(3,4-dimethyl-phenyl)-ethanone; 2-bromo-1-(3,4-dimethylphenyl)ethanone

Database IDs

• CAS Number: 2633-50-3
• MDL Number: MFCD00460860
• PubChem SID: 164285336
• PubChem CID: 3703113

CALCULATED PROPERTIES

• Acid pKa: 15.667719
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2805753
• LogD (pH = 7.4): 3.2805753
• Log P: 3.2805753
• Molar Refractivity: 54.2799 cm^3
• Polarizability: 20.261982 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 2.782

Product Information

• Purity: 95%; 98%