1-(3-bromo-4-methoxyphenyl)ethan-1-one

• ChemBase ID: 77399
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1cc(c(cc1)OC)Br)C
• Canonical SMILES: COc1ccc(cc1Br)C(=O)C
• InChI: InChI=1S/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
• InChIKey: JYPGOBDETCKKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-methoxyphenyl)ethanone
• Synonyms: 1-(3-Bromo-4-methoxyphenyl)ethan-1-one; 3'-Bromo-4'-methoxyacetophenone; 1-(3-bromo-4-methoxyphenyl)ethan-1-one; 1-(3-bromo-4-methoxyphenyl)ethanone

Database IDs

• CAS Number: 35310-75-9
• MDL Number: MFCD01812494
• PubChem SID: 162042272
• PubChem CID: 611661

CALCULATED PROPERTIES

• Acid pKa: 16.168678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1419747
• LogD (pH = 7.4): 2.1419747
• Log P: 2.1419747
• Molar Refractivity: 50.5468 cm^3
• Polarizability: 19.428907 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 2.476

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%