2-chloro-4-nitrobenzamide

• ChemBase ID: 52075
• Molecular Formular: C7H5ClN2O3
• Molecular Mass: 200.5792
• Monoisotopic Mass: 199.99886971
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)N
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H5ClN2O3/c8-6-3-4(10(12)13)1-2-5(6)7(9)11/h1-3H,(H2,9,11)
• InChIKey: GFGSZUNNBQXGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzamide
• IUPAC Traditional name: aklomide
• Synonyms: 2-Chloro-4-nitrobenzamide; Aklomide; 2-Chloro-4-nitrobenzamide; 2-Chloro-4-nitrobenzamide; Aklomide; 2-氯-4-硝基苯甲酰胺; 2-氯-4-硝基苯甲酰胺; 阿克洛胺

Database IDs

• CAS Number: 3011-89-0
• EC Number: 221-143-7
• MDL Number: MFCD00017119
• Beilstein Number: 1966537
• PubChem SID: 162056838; 24860744
• PubChem CID: 2075

CALCULATED PROPERTIES

• Acid pKa: 12.03066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.367915
• LogD (pH = 7.4): 1.3679241
• Log P: 1.367915
• Molar Refractivity: 46.2617 cm^3
• Polarizability: 17.105633 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C; 170-172°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C7H5ClN2O3

DETAILS

Sigma Aldrich - 33992

Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 33992.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.