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

• ChemBase ID: 35251
• Molecular Formular: C11H13BrO
• Molecular Mass: 241.12432
• Monoisotopic Mass: 240.01497704
• SMILES: c1(C(=O)C(Br)C)cc(c(cc1)C)C
• Canonical SMILES: CC(C(=O)c1ccc(c(c1)C)C)Br
• InChI: InChI=1S/C11H13BrO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
• InChIKey: INDOZXXMTNQGHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dimethylphenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dimethylphenyl)propan-1-one
• Synonyms: 2-Bromo-1-(3,4-dimethylphenyl)propan-1-one

Database IDs

• MDL Number: MFCD11103557
• PubChem SID: 160998558
• PubChem CID: 25219638

CALCULATED PROPERTIES

• Acid pKa: 16.092398
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8493395
• LogD (pH = 7.4): 3.8493395
• Log P: 3.8493395
• Molar Refractivity: 58.7738 cm^3
• Polarizability: 22.084555 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false