3-nitrobenzonitrile

• ChemBase ID: 85662
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: [N+](=O)(c1cc(ccc1)C#N)[O-]
• Canonical SMILES: N#Cc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
• InChIKey: RUSAWEHOGCWOPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobenzonitrile
• IUPAC Traditional name: 3-cyano-1-nitrobenzene
• Synonyms: 3-Cyano-1-nitrobenzene; 3-Nitrobenzonitrile; NSC 5382; m-Cyanonitrobenzene; m-NITROBENZONITRILE; 3-Nitrobenzonitrile; 3-Cyanonitrobenzene; 3-Nitrobenzonitrile; 3-硝基苯甲腈

Database IDs

• CAS Number: 12402-46-9; 619-24-9
• EC Number: 210-587-7
• MDL Number: MFCD00007194
• Beilstein Number: 637674
• PubChem SID: 24850223; 162072778
• PubChem CID: 12079

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7693262
• LogD (pH = 7.4): 1.7693262
• Log P: 1.7693262
• Molar Refractivity: 38.1001 cm^3
• Polarizability: 14.056611 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-117 °C(lit.); 114-117°C; 114-117°C; 115 - 117°C
• Boiling Point: 165°C/21mm; 165°C/21mm
• Hydrophobicity(logP): 1.318

Safety Information

• Storage Warning: Toxic/Harmful
• RTECS: DI4900000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/22; 21-25
• Safety Statements: 22-24/25; 28-36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312; H302-H312-H332
• GHS Precautionary statements: P280; P280H-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 2

Product Information

• Purity: 95%; 98%
• Linear Formula: O2NC6H4CN

DETAILS

MP Biomedicals - 05216336

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167746

Packaging
25 g in glass bottle

REFERENCES

• Cao, Y., J. Chem. Res. 34, 414 (2010)
• Sulikowski, D. Eur. J. Org. Chem. 22, 4218 (2010)
• The nitro group can be displaced with Potassium fluoride, 14130 and phthaloyl chloride (trap for nitrite) in the presence of Tetraphenylphosphonium bromide, A15860: Chem. Lett., 2213 (1989).