4-nitrobenzene-1,2-dicarboxamide

• ChemBase ID: 140256
• Molecular Formular: C8H7N3O4
• Molecular Mass: 209.15888
• Monoisotopic Mass: 209.04365572
• SMILES: c1cc(c(cc1[N+](=O)[O-])C(=O)N)C(=O)N
• Canonical SMILES: NC(=O)c1cc(ccc1C(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O4/c9-7(12)5-2-1-4(11(14)15)3-6(5)8(10)13/h1-3H,(H2,9,12)(H2,10,13)
• InChIKey: XWCDSCYRIROFIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1,2-dicarboxamide
• IUPAC Traditional name: 4-nitrobenzene-1,2-dicarboxamide
• Synonyms: 4-Nitrophthalamide; 4-Nitrophthalamide; 4-Nitrophthaldiamide

Database IDs

• CAS Number: 13138-53-9
• EC Number: 236-070-6
• MDL Number: MFCD00052702
• PubChem SID: 24859854; 162234500
• PubChem CID: 83167

CALCULATED PROPERTIES

• Acid pKa: 12.094425
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38548943
• LogD (pH = 7.4): -0.38548157
• Log P: -0.3854894
• Molar Refractivity: 50.5353 cm^3
• Polarizability: 18.070654 Å^3
• Polar Surface Area: 129.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• 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: 95+%; 97%; 99%
• Linear Formula: O2NC6H3(CONH2)2

DETAILS

Sigma Aldrich - 330426

Packaging
5 g in glass bottle