2-bromo-5-fluorobenzoyl chloride

• ChemBase ID: 99751
• Molecular Formular: C7H3BrClFO
• Molecular Mass: 237.4535232
• Monoisotopic Mass: 235.90398262
• SMILES: ClC(=O)c1c(ccc(c1)F)Br
• Canonical SMILES: Fc1ccc(c(c1)C(=O)Cl)Br
• InChI: InChI=1S/C7H3BrClFO/c8-6-2-1-4(10)3-5(6)7(9)11/h1-3H
• InChIKey: QIFDGTIOMAVGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluorobenzoyl chloride
• IUPAC Traditional name: 2-bromo-5-fluorobenzoyl chloride
• Synonyms: 1-Bromo-2-(chlorocarbonyl)-4-fluorobenzene; 2-Bromo-5-fluorobenzoyl chloride

Database IDs

• CAS Number: 111771-13-2
• MDL Number: MFCD03094438
• PubChem SID: 162086001
• PubChem CID: 2773926

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: 16.913784 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 20-22°C

Safety Information

• Storage Warning: Corrosive