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

• ChemBase ID: 268752
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(cc(c(cc1)OC)Cl)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C9H8BrClO2/c1-13-9-3-2-6(4-7(9)11)8(12)5-10/h2-4H,5H2,1H3
• InChIKey: OIMMLGVIZOHKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-chloro-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-chloro-4-methoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(3-chloro-4-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11103556
• PubChem SID: 164324662
• PubChem CID: 10611613

CALCULATED PROPERTIES

• Acid pKa: 15.553838
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.700106
• LogD (pH = 7.4): 2.700106
• Log P: 2.700106
• Molar Refractivity: 55.4655 cm^3
• Polarizability: 21.330223 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.579

Product Information

• Purity: 95%