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3-Nitrobenzonitrile
[CAS# 12402-46-9]

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Identification
Name 3-Nitrobenzonitrile
Synonyms 3-CYANO-1-NITROBENZENE; 3-Cyanonitrobenzene; 3-Methyl-benzaldehyde
Molecular Structure CAS#: 12402-46-9, 3-Nitrobenzonitrile
Molecular Formula C7H4N2O2
Molecular Weight 148.12
CAS Registry Number 12402-46-9
SMILES C1=CC(=CC(=C1)[N+](=O)[O-])C#N
InChI 1S/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey RUSAWEHOGCWOPG-UHFFFAOYSA-N
Properties
Density 1.3±0.1g/cm3 (Cal.)
Melting point 115°C (Expl.)
Boiling point 258.1±23.0°C at 760 mmHg (Cal.)
165°C (Expl.)
Flash point 109.9±22.6°C (Cal.)
Refractive index 1.58 (Cal.)
Safety Data
Safety Code S28;S36/37;S45  Details
Risk Code R21;R25  Details
Hazard Symbol symbol  T  Details
Transport Information UN3439
Safety Description S13,S22,S24/25,S26,S36/37/39,S45
Toxic/Irritant
R23/24/25,R36/37/38
IRRITANT
DANGER: POISON, causes cyanosis; skin, eye, lung irritation
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