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Basic Information
CAS No.: 939-79-7
Name: 4-Methyl-3-nitrobenzonitrile
Article Data: 25
Molecular Structure:
Molecular Structure of 939-79-7 (4-Methyl-3-nitrobenzonitrile)
Formula: C8H6 N2 O2
Molecular Weight: 162.148
Synonyms: p-Tolunitrile,3-nitro- (7CI); 3-Nitro-4-methylbenzonitrile; 3-Nitro-4-tolunitrile;3-Nitro-p-tolunitrile; 4-Cyano-2-nitrotoluene; 4-Methyl-3-nitrobenzonitrile
Density: 1.26g/cm3
Melting Point: 102-106 ºC
Boiling Point: 171°C 12mm
Flash Point: 124.3°C
Appearance: white to light yellow crystal powder
Hazard Symbols:
Risk Codes: R36/37/38   
Safety: S26;S36
PSA: 69.61000
LogP: 2.29808
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Chemistry


Molecular Formula: C8H6N2O2
Molecular Weight: 162.15 g/mol
Canonical SMILES: O=[N+]([O-])c1cc(C#N)ccc1C
InChI: InChI=1/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3
Mol File: 939-79-7.mol
Product Categories: Fine Chemical & INTERMEDIATES; Aromatic Nitriles
Nominal Mass: 162
Average Mass: 162.1454 
Monoisotopic Mass: 162.042927
H bond acceptors: 4 
H bond donors: 0 
Freely Rotating Bonds: 1 
Polar Surface Area: 69.61
Index of Refraction: 1.568 
Molar Refractivity: 41.97 cm3 
Molar Volume: 128.2 cm3
Polarizability: 16.64×10-24cm
Surface Tension: 54.3 dyne/cm 
Density: 1.26 g/cm3 
Flash Point: 124.3 °C 
Enthalpy of Vaporization: 52.08 kJ/mol 
Boiling Point: 282 °C at 760 mmHg 
Melting Point: 102-106 °C(lit.)
Vapour Pressure of 4-Methyl-3-nitrobenzonitrile (CAS NO.939-79-7): 0.00346 mmHg at 25 °C

Safety Profile

 Hazard Codes: IrritantXi 
Risk Statements: 36/37/38 
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements 26-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36: Wear suitable protective clothing.
RIDADR: 3439
WGK Germany: 3
Hazard Note: Harmful
HazardClass: 6.1
PackingGroup of 4-Methyl-3-nitrobenzonitrile (CAS NO.939-79-7):  III

Specification

  4-Methyl-3-nitrobenzonitrile (CAS NO.939-79-7),its Synonyms are 3-Nitro-p-Tolunitrile ; 3-Nitro-4-methylbenzonitrile ; 4-Cyano-2-nitrotoluene ; 4-Methy-3-Nitro benzonitrile ; Benzonitrile, 4-methyl-3-nitro- . It is white to light yellow crystal powder.