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

• ChemBase ID: 31030
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(cc(c(cc1)OC)OC)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H11BrO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5H,6H2,1-2H3
• InChIKey: NUAIPKMBWNVQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,4-dimethoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(3,4-dimethoxyphenyl)ethanone; 2-Bromo-1-(3,4-dimethoxyphenyl)ethanone; 2-Bromo-3',4'-dimethoxyacetophenone; 2-Bromoacetoveratrone; 3,4-Dimethoxyphenacyl Bromide; 3',4'-Dimethoxy-2-bromoacetophenone; NSC 112833; 2-Bromo-1-(3,4-dimethoxy-phenyl)-ethanone

Database IDs

• CAS Number: 1835-02-5
• MDL Number: MFCD03425186
• PubChem SID: 160994337
• PubChem CID: 270423

CALCULATED PROPERTIES

• Acid pKa: 15.548741
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9383899
• LogD (pH = 7.4): 1.9383899
• Log P: 1.9383899
• Molar Refractivity: 57.1239 cm^3
• Polarizability: 21.899134 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Methanol
• Apperance: Off-White to Light Grey Solid
• Melting Point: 80-82°C; 83 - 85°C
• Hydrophobicity(logP): 1.732

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95%