2-nitrobenzonitrile

• ChemBase ID: 89435
• Molecular Formular: C7H4N2O2
• Molecular Mass: 148.11886
• Monoisotopic Mass: 148.02727738
• SMILES: N#Cc1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
• InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzonitrile
• IUPAC Traditional name: 1-nitro-2-cyanobenzene
• Synonyms: 2-Nitrobenzonitrile; 2-Nitrobenzonitrile; o-NITROBENZONITRILE; 2-Cyanonitrobenzene; 2-Nitrobenzonitrile 99%; 2-硝基苯甲腈

Database IDs

• CAS Number: 612-24-8
• EC Number: 210-301-0
• MDL Number: MFCD00007044
• Beilstein Number: 638987
• PubChem SID: 24886499; 162076315
• PubChem CID: 11922

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: 14.060369 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.); 107-111°C; 108-110 °C; 108-110°C
• Boiling Point: 165°C/16mm; 165°C/16mm
• Hydrophobicity(logP): 1.018

Safety Information

• Storage Warning: Toxic
• RTECS: DI4903000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/22; 24/25
• Safety Statements: 22-24/25; 28-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H311; H302-H332
• GHS Precautionary statements: P280H-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 95%; 98%; 98+%
• Linear Formula: O2NC6H4CN

DETAILS

MP Biomedicals - 05216413

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 73060

Packaging
10 g in glass bottle