2-fluoro-5-nitrobenzoyl chloride

• ChemBase ID: 94947
• Molecular Formular: C7H3ClFNO3
• Molecular Mass: 203.5550232
• Monoisotopic Mass: 202.97854886
• SMILES: ClC(=O)c1c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)Cl)F
• InChI: InChI=1S/C7H3ClFNO3/c8-7(11)5-3-4(10(12)13)1-2-6(5)9/h1-3H
• InChIKey: SXJNRYPVXFTJOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-nitrobenzoyl chloride
• IUPAC Traditional name: 2-fluoro-5-nitrobenzoyl chloride
• Synonyms: 3-(Chlorocarbonyl)-4-fluoronitrobenzene; 2-Fluoro-5-nitrobenzoyl chloride

Database IDs

• CAS Number: 709-46-6
• MDL Number: MFCD08458077
• PubChem SID: 162081599
• PubChem CID: 10976570

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: 15.932575 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-61°C
• Boiling Point: 128-130°C/2.5mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon