2,6-difluoro-3-nitrobenzoyl chloride

• ChemBase ID: 96587
• Molecular Formular: C7H2ClF2NO3
• Molecular Mass: 221.5454864
• Monoisotopic Mass: 220.96912705
• SMILES: [N+](=O)(c1ccc(c(c1F)C(=O)Cl)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1F)C(=O)Cl)F
• InChI: InChI=1S/C7H2ClF2NO3/c8-7(12)5-3(9)1-2-4(6(5)10)11(13)14/h1-2H
• InChIKey: URMNSJGLMUMDDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-nitrobenzoyl chloride
• IUPAC Traditional name: 2,6-difluoro-3-nitrobenzoyl chloride
• Synonyms: 2,6-difluoro-3-nitrobenzoyl chloride

Database IDs

• MDL Number: MFCD01571122
• PubChem SID: 162083236
• PubChem CID: 2781756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3895464
• LogD (pH = 7.4): 2.3895464
• Log P: 2.3895464
• Molar Refractivity: 44.9302 cm^3
• Polarizability: 15.845335 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true