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

• ChemBase ID: 73416
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O=C(c1c(cc(cc1)C)C)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C10H11BrO/c1-7-3-4-9(8(2)5-7)10(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: GSCCVWPVPFIRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,4-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,4-dimethylphenyl)ethanone
• Synonyms: 2-bromo-1-(2,4-dimethylphenyl)ethan-1-one; 2-Bromo-1-(2,4-dimethylphenyl)ethan-1-one; 2,4-Dimethylphenacyl bromide 97%; 2-BroMo-1-(2,4-diMethylphenyl)ethanone

Database IDs

• CAS Number: 26346-85-0
• MDL Number: MFCD00017872
• PubChem SID: 162038336
• PubChem CID: 2063450

CALCULATED PROPERTIES

• Acid pKa: 15.748959
• 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: 20.2628 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-45°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%