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| CAS No.: | 939-83-3 |
|---|---|
| Name: | 2-METHYL-5-NITROBENZONITRILE |
| Molecular Structure: | |
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| Formula: | C8H6N2O2 |
| Molecular Weight: | 162.148 |
| Synonyms: | o-Tolunitrile,5-nitro- (6CI,7CI);2-Cyano-4-nitrotoluene;5-Nitro-2-methylbenzonitrile;5-Nitro-o-tolunitrile;6-Methyl-3-nitrobenzonitrile;NSC 507493;5-Nitro-ortho-tolunitrile; |
| Density: | 1.26 g/cm3 |
| Melting Point: | 103.5-107.5 °C(lit.) |
| Boiling Point: | 291.5 °C at 760 mmHg |
| Flash Point: | 130.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 69.61000 |
| LogP: | 2.29808 |
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Specification
The Benzonitrile,2-methyl-5-nitro-, with the CAS registry number 939-83-3, has the systematic name and IUPAC name of 2-methyl-5-nitrobenzonitrile. It belongs to the following product categories: Aromatic Nitriles; Phenyls & Phenyl-Het; Phenyls & Phenyl-Het. And the molecular formula of the chemical is C8H6N2O2.
The characteristics of Benzonitrile,2-methyl-5-nitro- are as followings: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 69.61 Å2; (7)Index of Refraction: 1.568; (8)Molar Refractivity: 41.97 cm3; (9)Molar Volume: 128.2 cm3; (10)Polarizability: 16.64×10-24cm3; (11)Surface Tension: 54.3 dyne/cm; (12)Density: 1.26 g/cm3; (13)Flash Point: 130.1 °C; (14)Enthalpy of Vaporization: 53.09 kJ/mol; (15)Boiling Point: 291.5 °C at 760 mmHg; (16)Vapour Pressure: 0.00194 mmHg at 25°C.
Uses of Benzonitrile,2-methyl-5-nitro-: It can react with benzaldehyde to produce 4-nitro-stilbene-2-carbonitrile. This reaction will need reagent benzyltriethylammonium chloride and 50% aq. NaOH. The reaction time is 3 hours with ambient temperature, and the yield is about 88%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cc(ccc1C)[N+]([O-])=O
(2)InChI: InChI=1/C8H6N2O2/c1-6-2-3-8(10(11)12)4-7(6)5-9/h2-4H,1H3
(3)InChIKey: XOSDYLFXPMFRGF-UHFFFAOYAM