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

• ChemBase ID: 265758
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(C(=O)C(Br)C)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C(Br)C
• InChI: InChI=1S/C11H13BrO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7H,1-3H3
• InChIKey: DFIFMYKGEATZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09907748
• PubChem SID: 164321668
• PubChem CID: 226485

CALCULATED PROPERTIES

• Acid pKa: 15.973296
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5071542
• LogD (pH = 7.4): 2.5071542
• Log P: 2.5071542
• Molar Refractivity: 61.6178 cm^3
• Polarizability: 23.710613 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.261

Product Information

• Purity: 95%