4-bromo-2-chloro-5-fluorobenzoyl chloride

• ChemBase ID: 99118
• Molecular Formular: C7H2BrCl2FO
• Molecular Mass: 271.8985832
• Monoisotopic Mass: 269.86501026
• SMILES: Clc1c(cc(c(c1)Br)F)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc(F)c(cc1Cl)Br
• InChI: InChI=1S/C7H2BrCl2FO/c8-4-2-5(9)3(7(10)12)1-6(4)11/h1-2H
• InChIKey: IQFUAYKLNRHXJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-chloro-5-fluorobenzoyl chloride
• IUPAC Traditional name: 4-bromo-2-chloro-5-fluorobenzoyl chloride
• Synonyms: 4-Bromo-2-chloro-5-fluorobenzoyl chloride 95%

Database IDs

• CAS Number: 203302-93-6
• MDL Number: MFCD00236590
• PubChem SID: 162085415
• PubChem CID: 2736226

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6796577
• LogD (pH = 7.4): 3.6796577
• Log P: 3.6796577
• Molar Refractivity: 49.8167 cm^3
• Polarizability: 18.94132 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive