4-amino-3,5-dinitrobenzamide

• ChemBase ID: 109298
• Molecular Formular: C7H6N4O5
• Molecular Mass: 226.14634
• Monoisotopic Mass: 226.03381931
• SMILES: NC(=O)c1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)[N+](=O)[O-])C(=O)N
• InChI: InChI=1S/C7H6N4O5/c8-6-4(10(13)14)1-3(7(9)12)2-5(6)11(15)16/h1-2H,8H2,(H2,9,12)
• InChIKey: BNVZFENSTYWDDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dinitrobenzamide
• IUPAC Traditional name: 4-amino-3,5-dinitrobenzamide
• Synonyms: 4-AMINO-3,5-DINITROBENZAMIDE; 4-Amino-3,5-dinitrobenzamide; 4-氨基-3,5-二硝基苯甲酰胺

Database IDs

• CAS Number: 54321-79-8
• EC Number: 259-092-8
• MDL Number: MFCD00008001
• PubChem SID: 162089305; 24854343
• PubChem CID: 98638

CALCULATED PROPERTIES

• Acid pKa: 10.366693
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1749227
• LogD (pH = 7.4): 1.174491
• Log P: 1.1749285
• Molar Refractivity: 52.4778 cm^3
• Polarizability: 18.383467 Å^3
• Polar Surface Area: 155.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: H2NC6H2(NO2)2C(O)NH2

DETAILS

MP Biomedicals - 05210530

MP Biomedicals Rare Chemical collection