2-bromo-1-(4-methoxyphenyl)propan-1-one

• ChemBase ID: 261368
• Molecular Formular: C10H11BrO2
• Molecular Mass: 243.09714
• Monoisotopic Mass: 241.99424159
• SMILES: C(=O)(c1ccc(cc1)OC)C(Br)C
• Canonical SMILES: COc1ccc(cc1)C(=O)C(Br)C
• InChI: InChI=1S/C10H11BrO2/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7H,1-2H3
• InChIKey: QNCDPGOJVGDTAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-methoxyphenyl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-methoxyphenyl)propan-1-one
• Synonyms: 2-bromo-1-(4-methoxyphenyl)propan-1-one

Database IDs

• MDL Number: MFCD00790769
• PubChem SID: 164317278
• PubChem CID: 299102

CALCULATED PROPERTIES

• Acid pKa: 16.107288
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6648254
• LogD (pH = 7.4): 2.6648254
• Log P: 2.6648254
• Molar Refractivity: 55.1546 cm^3
• Polarizability: 21.147842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.583

Product Information

• Purity: 95%