3-bromo-2-fluorobenzoyl chloride

• ChemBase ID: 100283
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: ClC(=O)c1c(c(ccc1)Br)F
• Canonical SMILES: ClC(=O)c1cccc(c1F)Br
• InChI: InChI=1S/C7H3BrClFO/c8-5-3-1-2-4(6(5)10)7(9)11/h1-3H
• InChIKey: MCRKBWVSQZTERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluorobenzoyl chloride
• IUPAC Traditional name: 3-bromo-2-fluorobenzoyl chloride
• Synonyms: 3-Bromo-2-fluorobenzoyl chloride 98%

Database IDs

• CAS Number: 374554-41-3
• MDL Number: MFCD09864687
• PubChem SID: 162086369
• PubChem CID: 26986159

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.075613
• LogD (pH = 7.4): 3.075613
• Log P: 3.075613
• Molar Refractivity: 45.0119 cm^3
• Polarizability: 16.919235 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive