3-bromo-4-fluorobenzoyl fluoride

• ChemBase ID: 94806
• Molecular Formular: C7H3BrF2O
• Molecular Mass: 220.9989264
• Monoisotopic Mass: 219.93353316
• SMILES: FC(=O)c1cc(c(cc1)F)Br
• Canonical SMILES: FC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H3BrF2O/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H
• InChIKey: AIOKJVVAYNKWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluorobenzoyl fluoride
• IUPAC Traditional name: 3-bromo-4-fluorobenzoyl fluoride
• Synonyms: 3-Bromo-4-fluorobenzoyl fluoride 98%

Database IDs

• CAS Number: 78239-65-3
• MDL Number: MFCD04972689
• PubChem SID: 162081460
• PubChem CID: 12922707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7880237
• LogD (pH = 7.4): 2.7880237
• Log P: 2.7880237
• Molar Refractivity: 40.3769 cm^3
• Polarizability: 14.87911 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive