2,4-dinitrobenzoyl chloride

• ChemBase ID: 76751
• Molecular Formular: C7H3ClN2O5
• Molecular Mass: 230.56212
• Monoisotopic Mass: 229.97304889
• SMILES: [N+](=O)(c1cc(ccc1C(=O)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(=O)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O5/c8-7(11)5-2-1-4(9(12)13)3-6(5)10(14)15/h1-3H
• InChIKey: HETVWNJEAWTHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzoyl chloride
• IUPAC Traditional name: 2,4-dinitrobenzoyl chloride
• Synonyms: 2,4-Dinitrobenzoyl chloride

Database IDs

• MDL Number: MFCD01318511
• PubChem SID: 162041654
• PubChem CID: 88401

CALCULATED PROPERTIES

• Acid pKa: 19.169441
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0441267
• LogD (pH = 7.4): 2.0441267
• Log P: 2.0441267
• Molar Refractivity: 51.8221 cm^3
• Polarizability: 18.182877 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant