1-(3-bromo-4-methoxyphenyl)-2-chloroethan-1-one

• ChemBase ID: 240463
• Molecular Formular: C9H8BrClO2
• Molecular Mass: 263.51562
• Monoisotopic Mass: 261.93961918
• SMILES: c1(cc(c(cc1)OC)Br)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)Br)OC
• InChI: InChI=1S/C9H8BrClO2/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4H,5H2,1H3
• InChIKey: AEBHPFFPACVVLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methoxyphenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-methoxyphenyl)-2-chloroethanone
• Synonyms: 1-(3-bromo-4-methoxyphenyl)-2-chloroethanone

Database IDs

• MDL Number: MFCD06362445
• PubChem SID: 164296373
• PubChem CID: 2546101

CALCULATED PROPERTIES

• Acid pKa: 15.439324
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6793184
• LogD (pH = 7.4): 2.6793184
• Log P: 2.6793184
• Molar Refractivity: 55.3 cm^3
• Polarizability: 21.361671 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%