2-chloro-6-nitrobenzamide

• ChemBase ID: 302473
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: c1cc(c(c(c1)Cl)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C(=O)N)Cl
• InChI: InChI=1S/C7H5ClN2O3/c8-4-2-1-3-5(10(12)13)6(4)7(9)11/h1-3H,(H2,9,11)
• InChIKey: WPVXBESIHVJEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-nitrobenzamide
• IUPAC Traditional name: 2-chloro-6-nitrobenzamide
• Synonyms: 2-Chloro-6-nitrobenzamide; 2-氯-6-硝基苯甲酰胺

Database IDs

• CAS Number: 107485-64-3
• MDL Number: MFCD02093931
• Beilstein Number: 3531056

CALCULATED PROPERTIES

• Acid pKa: 10.93044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3679165
• LogD (pH = 7.4): 1.3680292
• Log P: 1.367915
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 17.108046 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 185°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%