2-bromo-1-(3,5-dichlorophenyl)ethan-1-one

• ChemBase ID: 292032
• Molecular Formular: C8H5BrCl2O
• Molecular Mass: 267.9347
• Monoisotopic Mass: 265.89008214
• SMILES: Clc1cc(cc(Cl)c1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)5-1-6(10)3-7(11)2-5/h1-3H,4H2
• InChIKey: NVDAJLDRUMPXDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3,5-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3,5-dichlorophenyl)ethanone
• Synonyms: 2-Bromo-1-(3,5-dichlorophenyl)ethanone

Database IDs

• CAS Number: 53631-13-3
• MDL Number: MFCD03425180
• PubChem SID: 180677563
• PubChem CID: 12622490

CALCULATED PROPERTIES

• Acid pKa: 15.205226
• 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: 20.737968 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%