3-bromo-5-chlorobenzoyl chloride

• ChemBase ID: 180554
• Molecular Formular: C7H3BrCl2O
• Molecular Mass: 253.90812
• Monoisotopic Mass: 251.87443208
• SMILES: C(=O)(c1cc(cc(c1)Cl)Br)Cl
• Canonical SMILES: Clc1cc(Br)cc(c1)C(=O)Cl
• InChI: InChI=1S/C7H3BrCl2O/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H
• InChIKey: AFMZOCJLKKONRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chlorobenzoyl chloride
• IUPAC Traditional name: 3-bromo-5-chlorobenzoyl chloride
• Synonyms: 3-Bromo-5-chloro benzoylchloride

Database IDs

• CAS Number: 21900-27-6
• PubChem SID: 164236464
• PubChem CID: 50998129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5369556
• LogD (pH = 7.4): 3.5369556
• Log P: 3.5369556
• Molar Refractivity: 49.6003 cm^3
• Polarizability: 19.014652 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true