5-chloro-2-nitrobenzamide

• ChemBase ID: 73322
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: Clc1ccc(c(c1)C(=O)N)[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O3/c8-4-1-2-6(10(12)13)5(3-4)7(9)11/h1-3H,(H2,9,11)
• InChIKey: MKHXTOPPKVFSFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40763-96-0
• EC Number: 000-000-0
• MDL Number: MFCD00017509
• Beilstein Number: 2267797
• PubChem SID: 24878904; 162038242
• PubChem CID: 2723672

CALCULATED PROPERTIES

• Acid pKa: 11.644254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3679153
• LogD (pH = 7.4): 1.3679371
• Log P: 1.367915
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 17.095383 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-159°C; 157-160 °C(lit.); 157-160°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: ClC6H4(NO2)CONH2

DETAILS

Sigma Aldrich - 546542

Packaging
1, 10 g in glass bottle