2-bromo-1-(2-methoxy-5-methylphenyl)ethan-1-one

• ChemBase ID: 16907
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: c1(c(ccc(c1)C)OC)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(C)ccc1OC
• InChI: InChI=1S/C10H11BrO2/c1-7-3-4-10(13-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3
• InChIKey: GXQIEOAVICIPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-methoxy-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-methoxy-5-methylphenyl)ethanone
• Synonyms: 2-bromo-1-(2-methoxy-5-methylphenyl)ethan-1-one; 2-Bromo-1-(2-methoxy-5-methyl-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03425173
• PubChem SID: 160980214
• PubChem CID: 6487615

CALCULATED PROPERTIES

• Acid pKa: 15.05469
• 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: 21.077627 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.553

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%