2-chloro-4-fluoro-5-nitrobenzoyl chloride

• ChemBase ID: 100700
• Molecular Formular: C7H2Cl2FNO3
• Molecular Mass: 238.0000832
• Monoisotopic Mass: 236.93957651
• SMILES: O=C(c1c(cc(c(c1)[N+](=O)[O-])F)Cl)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)Cl)c(cc1F)Cl
• InChI: InChI=1S/C7H2Cl2FNO3/c8-4-2-5(10)6(11(13)14)1-3(4)7(9)12/h1-2H
• InChIKey: IHEPGSXLLLUYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-nitrobenzoyl chloride
• IUPAC Traditional name: 2-chloro-4-fluoro-5-nitrobenzoyl chloride
• Synonyms: 2-Chloro-4-fluoro-5-nitrobenzoyl chloride 98%

Database IDs

• CAS Number: 120890-66-6
• MDL Number: MFCD04972726
• PubChem SID: 162086579
• PubChem CID: 15124384

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8508892
• LogD (pH = 7.4): 2.8508892
• Log P: 2.8508892
• Molar Refractivity: 49.5186 cm^3
• Polarizability: 17.955673 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive