2-bromo-1-(2-chloro-4,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 272646
• Molecular Formular: C10H10BrClO3
• Molecular Mass: 293.5416
• Monoisotopic Mass: 291.95018386
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(OC)c(cc1Cl)OC
• InChI: InChI=1S/C10H10BrClO3/c1-14-9-3-6(8(13)5-11)7(12)4-10(9)15-2/h3-4H,5H2,1-2H3
• InChIKey: VFEAXQQGIBFGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-chloro-4,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-chloro-4,5-dimethoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(2-chloro-4,5-dimethoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11205088
• PubChem SID: 164328556
• PubChem CID: 18536794

CALCULATED PROPERTIES

• Acid pKa: 15.054631
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5424345
• LogD (pH = 7.4): 2.5424345
• Log P: 2.5424345
• Molar Refractivity: 61.9287 cm^3
• Polarizability: 23.8898 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.204

Product Information

• Purity: 95%