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

• ChemBase ID: 272110
• Molecular Formular: C11H13BrO3
• Molecular Mass: 273.12312
• Monoisotopic Mass: 272.00480628
• SMILES: c1(C(=O)C(Br)C)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C(Br)C
• InChI: InChI=1S/C11H13BrO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7H,1-3H3
• InChIKey: YQPRRUQLUXLYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182357
• PubChem SID: 164328020
• PubChem CID: 14199714

CALCULATED PROPERTIES

• Acid pKa: 15.642497
• 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: 23.71102 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.611

Product Information

• Purity: 95%