| Identification | More | [Name]
4-Methyl-3-nitrobenzonitrile | [CAS]
939-79-7 | [Synonyms]
3-NITRO-4-METHYLBENZONITRILE
3-NITRO-P-TOLUNITRILE
4-METHYL-3-NITROBENZONITRILE
4-Cyano-2-nitrotoluene
4-Methy-3-Nitro benzonitrile
Benzonitrile, 4-methyl-3-nitro- | [Molecular Formula]
C8H6N2O2 | [MDL Number]
MFCD00031482 | [Molecular Weight]
162.15 | [MOL File]
939-79-7.mol |
| Chemical Properties | Back Directory | [Appearance]
white to light yellow crystal powder | [Melting point ]
102-106 °C (lit.) | [Boiling point ]
171°C 12mm | [density ]
1.26±0.1 g/cm3(Predicted) | [Fp ]
171°C/12mm | [storage temp. ]
Sealed in dry,Room Temperature | [solubility ]
soluble in Chloroform, Ethyl Acetate | [form ]
Crystalline Powder | [color ]
White to yellow to pale brown | [BRN ]
2047311 | [InChI]
1S/C8H6N2O2/c1-6-2-3-7(5-9)4-8(6)10(11)12/h2-4H,1H3 | [InChIKey]
KOFBNBCOGKLUOM-UHFFFAOYSA-N | [SMILES]
Cc1ccc(cc1[N+]([O-])=O)C#N | [CAS DataBase Reference]
939-79-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
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 ]
III | [HS Code ]
29269090 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Chemical Properties]
white to light yellow crystal powder | [Uses]
4-Methyl-3-nitrobenzonitrile may be used in the synthesis of (E)-1-(4-cyano-2-nitrophenyl)-2-(4-(4-cyanophenoxy)phenyl)ethene and (E)-1-(4-fluorophenyl)-2-(4-cyano-2-nitrophenyl)ethene. | [Uses]
2-Nitro-p-toluonitrile (cas# 939-79-7) is a compound useful in organic synthesis. | [Synthesis]
A. Synthesis of 4-methyl-3-nitrobenzonitrile. Nitric acid (20 mL) was slowly added dropwise to a mixture of 4-methylbenzonitrile (11 g, 0.098 mol) with concentrated sulfuric acid (20 mL) over a period of 1 hour at 0°C. After the dropwise addition was completed, the reaction mixture was continued to be stirred at 0°C for 1 hour. Subsequently, the reaction mixture was carefully poured into crushed ice to quench the reaction. The precipitate precipitated was collected by filtration to afford 4-methyl-3-nitrobenzonitrile (15.2 g, 95% yield) as a white solid. The product was characterized by 1H NMR (500 MHz, CDCl3): δ 8.27 (d, J = 1.6 Hz, 1H), 7.78 (dd, J = 8.0,1.7 Hz, 1H), 7.51 (d, J = 8.0 Hz, 1H), 2.69 (s, 3H). | [References]
[1] Patent: US2005/38032, 2005, A1. Location in patent: Page/Page column 29
[2] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 8, p. 1203 - 1208
[3] Journal of the Chemical Society, 1924, vol. 125, p. 2288
[4] Journal of the American Chemical Society, 1925, vol. 47, p. 1394
[5] Chemische Berichte, 1918, vol. 51, p. 561 |
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