2,4-dinitrobenzonitrile

• ChemBase ID: 89520
• Molecular Formular: C7H3N3O4
• Molecular Mass: 193.11642
• Monoisotopic Mass: 193.01235559
• SMILES: [N+](=O)(c1c(ccc(c1)[N+](=O)[O-])C#N)[O-]
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H3N3O4/c8-4-5-1-2-6(9(11)12)3-7(5)10(13)14/h1-3H
• InChIKey: KCUDEOWPXBMDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzonitrile
• IUPAC Traditional name: 2,4-dinitrobenzonitrile
• Synonyms: 2,4-Dinitrobenzonitrile; 2,4-Dinitrobenzonitrile; 2,4-二硝基苯甲腈

Database IDs

• CAS Number: 4110-33-2
• MDL Number: MFCD00465665
• PubChem SID: 24874638; 162076400
• PubChem CID: 554082

CALCULATED PROPERTIES

• Acid pKa: 19.530193
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7093104
• LogD (pH = 7.4): 1.7093104
• Log P: 1.7093104
• Molar Refractivity: 46.429 cm^3
• Polarizability: 16.108162 Å^3
• Polar Surface Area: 115.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103 °C(lit.); 100-103°C
• Flash Point: 12 °C; 12.78°C; 53.6 °F

Safety Information

• Storage Warning: Flammable/Harmful
• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 11-20/21/22
• Safety Statements: 16-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H332
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: (O2N)2C6H3CN

DETAILS

Sigma Aldrich - 527696

Packaging
1, 5 g in glass bottle