4-bromo-3-(trifluoromethyl)benzoyl chloride

• ChemBase ID: 100625
• Molecular Formular: C8H3BrClF3O
• Molecular Mass: 287.4610296
• Monoisotopic Mass: 285.90078906
• SMILES: FC(c1c(ccc(c1)C(=O)Cl)Br)(F)F
• Canonical SMILES: ClC(=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C8H3BrClF3O/c9-6-2-1-4(7(10)14)3-5(6)8(11,12)13/h1-3H
• InChIKey: SMHDYUSXHFGSOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(trifluoromethyl)benzoyl chloride
• IUPAC Traditional name: 4-bromo-3-(trifluoromethyl)benzoyl chloride
• Synonyms: 4-Bromo-3-(trifluoromethyl)benzoyl chloride

Database IDs

• MDL Number: MFCD08458132
• PubChem SID: 162087352
• PubChem CID: 26986326

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8107595
• LogD (pH = 7.4): 3.8107595
• Log P: 3.8107595
• Molar Refractivity: 50.7692 cm^3
• Polarizability: 18.641048 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive