2-benzoyl-4-nitroaniline

• ChemBase ID: 148767
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1ccc(cc1)C(=O)c1cc(ccc1N)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1C(=O)c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O3/c14-12-7-6-10(15(17)18)8-11(12)13(16)9-4-2-1-3-5-9/h1-8H,14H2
• InChIKey: PZPZDEIASIKHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-4-nitroaniline
• IUPAC Traditional name: 2-amino-5-nitrobenzophenone
• Synonyms: (2-Amino-5-nitrophenyl)(phenyl)methanone; (2-Amino-5-nitrophenyl)phenylmethanone; 5-Nitro-2-aminobenzophenone; Ro 7-19990; 5-Amino-2-nitrobenzophenone; 2-Amino-5-nitrobenzophenone; 2-氨基-5-硝基苯并苯酮; 2-氨基-5-硝基二苯甲酮

Database IDs

• CAS Number: 1775-95-7
• EC Number: 217-207-9
• MDL Number: MFCD00007364
• PubChem SID: 162242942; 24852702
• PubChem CID: 15681

CALCULATED PROPERTIES

• Acid pKa: 16.462608
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1936557
• LogD (pH = 7.4): 3.1936572
• Log P: 3.1936572
• Molar Refractivity: 67.6544 cm^3
• Polarizability: 24.980818 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 166-168 °C(lit.); 166-168°C

Safety Information

• RTECS: PC4935000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98%; 98%
• Linear Formula: H2NC6H3(NO2)C(O)C6H5

DETAILS

Sigma Aldrich - 211737

Packaging
25, 100 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 211737.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - A618400

A metabolite of Nitrazepam.

REFERENCES

• Seno, H., et al.: J. Anal. Toxicol., 15, 21 (1991)
• Garretty, D., et al.: Ann. Clin. Biochem., 34, 68 (1991)