2-bromo-1-(4-ethoxyphenyl)ethan-1-one

• ChemBase ID: 233661
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(c1ccc(cc1)OCC)CBr
• Canonical SMILES: CCOc1ccc(cc1)C(=O)CBr
• InChI: InChI=1S/C10H11BrO2/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-6H,2,7H2,1H3
• InChIKey: VJMIEHFULCHDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-ethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-ethoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(4-ethoxyphenyl)ethanone

Database IDs

• CAS Number: 51012-63-6
• MDL Number: MFCD01930171
• PubChem SID: 164289571
• PubChem CID: 2113060

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4528692
• LogD (pH = 7.4): 2.4528692
• Log P: 2.4528692
• Molar Refractivity: 55.4093 cm^3
• Polarizability: 21.14626 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.679592

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.583

Product Information

• Purity: 95%