3-bromo-4-fluorobenzoyl chloride

• ChemBase ID: 93760
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: Fc1c(cc(cc1)C(=O)Cl)Br
• Canonical SMILES: ClC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H3BrClFO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H
• InChIKey: HPHZOCIBMCWXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzoyl chloride
• IUPAC Traditional name: 3-bromo-4-fluorobenzoyl chloride
• Synonyms: 3-Bromo-4-fluorobenzoyl chloride

Database IDs

• CAS Number: 672-75-3
• MDL Number: MFCD04972690
• PubChem SID: 162080426
• PubChem CID: 69598

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: 16.916574 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive