2-bromo-1-(2,5-dichlorophenyl)ethan-1-one

• ChemBase ID: 180255
• Molecular Formular: C8H5BrCl2O
• Molecular Mass: 267.9347
• Monoisotopic Mass: 265.89008214
• SMILES: c1(C(=O)CBr)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1C(=O)CBr)Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
• InChIKey: JGILXRDUULAMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,5-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,5-dichlorophenyl)ethanone
• Synonyms: 2-bromo-1-(2,5-dichlorophenyl)ethanone

Database IDs

• CAS Number: 4571-25-9
• PubChem SID: 164236165
• PubChem CID: 2756907

CALCULATED PROPERTIES

• Acid pKa: 14.852843
• 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: 20.745636 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true