3-nitro-N-(λ4,-diazenylidene)benzamide

• ChemBase ID: 137149
• Molecular Formular: C7H5N4O3
• Molecular Mass: 193.1396
• Monoisotopic Mass: 193.03616504
• SMILES: c1cc(cc(c1)[N+](=O)[O-])C(=O)N=[N]=N
• Canonical SMILES: N=[N]=NC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N4O3/c8-10-9-7(12)5-2-1-3-6(4-5)11(13)14/h1-4,8H
• InChIKey: UCXPBMBOSWNLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-(λ^4,-diazenylidene)benzamide
• IUPAC Traditional name: 3-nitro-N-(λ^4,-diazenylidene)benzamide
• Synonyms: 3-Nitrobenzoyl azide; 3-硝基苯甲酰叠氮化物

Database IDs

• CAS Number: 3532-31-8
• MDL Number: MFCD00043529
• PubChem SID: 162231414
• PubChem CID: 6331922

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6071097
• LogD (pH = 7.4): 1.6071097
• Log P: 1.6071097
• Molar Refractivity: 48.1399 cm^3
• Polarizability: 16.789688 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-44
• Safety Statements: 15-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H6N4O3