2-bromo-1-(2-methoxy-4-methylphenyl)ethan-1-one

• ChemBase ID: 252117
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(cc(cc1)C)OC)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C10H11BrO2/c1-7-3-4-8(9(12)6-11)10(5-7)13-2/h3-5H,6H2,1-2H3
• InChIKey: IAZADMHPVRMXMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 145964-98-3
• MDL Number: MFCD08239631
• PubChem SID: 164308027
• PubChem CID: 9167386

CALCULATED PROPERTIES

• Acid pKa: 15.183078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6094825
• LogD (pH = 7.4): 2.6094825
• Log P: 2.6094825
• Molar Refractivity: 55.7019 cm^3
• Polarizability: 21.078156 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%