4-fluoro-3-nitrobenzoyl chloride

• ChemBase ID: 93764
• Molecular Formular: C7H3ClFNO3
• Molecular Mass: 203.5550232
• Monoisotopic Mass: 202.97854886
• SMILES: O=C(c1cc(c(cc1)F)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1F)C(=O)Cl
• InChI: InChI=1S/C7H3ClFNO3/c8-7(11)4-1-2-5(9)6(3-4)10(12)13/h1-3H
• InChIKey: OJNVFOHHRJZBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-nitrobenzoyl chloride
• IUPAC Traditional name: 4-fluoro-3-nitrobenzoyl chloride
• Synonyms: 4-Fluoro-3-nitrobenzoyl chloride; 3-Nitro-4-fluorobenzoyl chloride

Database IDs

• CAS Number: 400-94-2
• MDL Number: MFCD07368701
• PubChem SID: 162080430
• PubChem CID: 2783347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2468445
• LogD (pH = 7.4): 2.2468445
• Log P: 2.2468445
• Molar Refractivity: 44.7138 cm^3
• Polarizability: 15.931158 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27.5°C

Safety Information

• Storage Warning: Corrosive