4-chloro-3-nitrobenzamide

• ChemBase ID: 302375
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: c1cc(c(cc1C(=O)N)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(=O)N
• InChI: InChI=1S/C7H5ClN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
• InChIKey: CGXRJCDXGJRBHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzamide
• IUPAC Traditional name: benzamide, 4-chloro-3-nitro-
• Synonyms: 4-Chloro-3-nitrobenzamide; 4-Chloro-3-nitrobenzaMide; 4-氯-3-硝基苯甲酰胺

Database IDs

• CAS Number: 16588-06-0
• EC Number: 240-644-1
• MDL Number: MFCD00017134
• Beilstein Number: 645210

CALCULATED PROPERTIES

• Acid pKa: 13.098527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3679147
• LogD (pH = 7.4): 1.3679157
• Log P: 1.367915
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 17.120295 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C

Safety Information

• RTECS: CV2465000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%