3,4-dinitrobenzonitrile

• ChemBase ID: 295274
• Molecular Formular: C7H3N3O4
• Molecular Mass: 193.11642
• Monoisotopic Mass: 193.01235559
• SMILES: c1cc(c(cc1C#N)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)7(3-5)10(13)14/h1-3H
• InChIKey: QXFXDEHCVXHEBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitrobenzonitrile
• IUPAC Traditional name: 3,4-dinitrobenzonitrile
• Synonyms: 3,4-Dinitrobenzonitrile; 3,4-二硝基苯甲腈

Database IDs

• CAS Number: 4248-33-3
• MDL Number: MFCD00013370
• PubChem SID: 180680805
• PubChem CID: 533870

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7093104
• LogD (pH = 7.4): 1.7093104
• Log P: 1.7093104
• Molar Refractivity: 44.4206 cm^3
• Polarizability: 16.109333 Å^3
• Polar Surface Area: 110.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38
• Safety Statements: 26-28-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H312-H332-H315-H319-H373
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%