2-chloro-5-nitrobenzamide

• ChemBase ID: 73917
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: O=C(c1c(ccc(c1)[N+](=O)[O-])Cl)N
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)N)Cl
• InChI: InChI=1S/C7H5ClN2O3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H,(H2,9,11)
• InChIKey: SDHXWAPVLOGAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzamide
• IUPAC Traditional name: 2-chloro-5-nitrobenzamide
• Synonyms: 3-Carbamoyl-4-chloronitrobenzene; 2-Chloro-5-nitrobenzamide 97%; 2-chloro-5-nitrobenzamide; 2-Chloro-5-nitrobenzamide; 2-氯-5-硝基苯甲酰胺

Database IDs

• CAS Number: 16588-15-1
• MDL Number: MFCD00088420
• PubChem SID: 162038836
• PubChem CID: 286562

CALCULATED PROPERTIES

• Acid pKa: 11.9828415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.367915
• LogD (pH = 7.4): 1.367925
• Log P: 1.367915
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 17.106014 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C; 177-181°C; 183-185°C
• Hydrophobicity(logP): 0.657

Safety Information

• Storage Warning: Irritant
• 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: 95%; 97%