1-(3-bromo-5-chloro-2-methoxyphenyl)-2-chloroethan-1-one

• ChemBase ID: 279568
• Molecular Formular: C9H7BrCl2O2
• Molecular Mass: 297.96068
• Monoisotopic Mass: 295.90064682
• SMILES: c1(c(c(cc(c1)Cl)Br)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(Cl)cc(c1OC)Br
• InChI: InChI=1S/C9H7BrCl2O2/c1-14-9-6(8(13)4-11)2-5(12)3-7(9)10/h2-3H,4H2,1H3
• InChIKey: WMOZLZXSDTWFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-5-chloro-2-methoxyphenyl)-2-chloroethan-1-one
• IUPAC Traditional name: 1-(3-bromo-5-chloro-2-methoxyphenyl)-2-chloroethanone
• Synonyms: 1-(3-bromo-5-chloro-2-methoxyphenyl)-2-chloroethanone

Database IDs

• MDL Number: MFCD08444543
• PubChem SID: 164335478
• PubChem CID: 16228031

CALCULATED PROPERTIES

• Acid pKa: 14.627102
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.283363
• LogD (pH = 7.4): 3.283363
• Log P: 3.283363
• Molar Refractivity: 60.1048 cm^3
• Polarizability: 23.34679 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.316

Product Information

• Purity: 95%