2-bromo-1-(2,6-dichlorophenyl)ethan-1-one

• ChemBase ID: 287738
• Molecular Formular: C8H5BrCl2O
• Molecular Mass: 267.9347
• Monoisotopic Mass: 265.89008214
• SMILES: Clc1c(C(=O)CBr)c(Cl)ccc1
• Canonical SMILES: BrCC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-7(12)8-5(10)2-1-3-6(8)11/h1-3H,4H2
• InChIKey: TWZKNPCXINHGGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,6-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,6-dichlorophenyl)ethanone
• Synonyms: 2-Bromo-1-(2,6-dichlorophenyl)ethanone

Database IDs

• CAS Number: 81547-72-0
• PubChem SID: 180673269
• PubChem CID: 2756908

CALCULATED PROPERTIES

• Acid pKa: 14.517549
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4618218
• LogD (pH = 7.4): 3.4618218
• Log P: 3.4618218
• Molar Refractivity: 53.8071 cm^3
• Polarizability: 20.76288 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%