| Identification | More | [Name]
3-AMINO-4-METHYLBENZONITRILE | [CAS]
60710-80-7 | [Synonyms]
3-AMINO-4-METHYLBENZONITRILE
Benzonitrile, 3-amino-4-methyl- | [Molecular Formula]
C8H8N2 | [MDL Number]
MFCD04039781 | [Molecular Weight]
132.16 | [MOL File]
60710-80-7.mol |
| Chemical Properties | Back Directory | [Melting point ]
81 °C | [Boiling point ]
312.8±22.0 °C(Predicted) | [density ]
1.10±0.1 g/cm3(Predicted) | [storage temp. ]
Keep in dark place,Inert atmosphere,Room temperature | [form ]
crystals | [pka]
2?+-.0.10(Predicted) | [color ]
White to off white to clear shards | [InChI]
InChI=1S/C8H8N2/c1-6-2-3-7(5-9)4-8(6)10/h2-4H,10H2,1H3 | [InChIKey]
IEWMNQUBZPVSSV-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC=C(C)C(N)=C1 | [CAS DataBase Reference]
60710-80-7(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
T | [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 ]
3276 | [Hazard Note ]
Toxic | [HazardClass ]
IRRITANT | [HS Code ]
2926907090 |
| Hazard Information | Back Directory | [Chemical Properties]
off-white crystalline | [Uses]
3-Amino-4-methylbenzonitrile is an organic compound commonly used as an intermediate in organic synthesis, especially in pharmaceutical and pesticide chemistry. | [Synthesis]
C.14.b. Synthesis of 3-amino-4-methylbenzonitrile: 120 g of 3-nitro-4-methylbenzonitrile was suspended in 1.2 L of ethanol, and 7 g of 10% Pd/C catalyst was added and the hydrogenation reaction was carried out in a 50 L hydrogen atmosphere at room temperature. Upon completion of the reaction, the catalyst was removed by diatomaceous earth filtration, followed by distillation under reduced pressure to remove the solvent to afford 95 g of pure 3-amino-4-methylbenzonitrile in 97% yield. The product was characterized by 1H-NMR (DMSO-d6; δ, ppm): 7.1 (dd, 1H); 6.90 (d, 1H); 6.85 (d, 1H); 5.35 (s, 2H, NH2); 2.15 (s, 3H). | [References]
[1] Patent: US6455671, 2002, B1
[2] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 8, p. 1203 - 1208
[3] Chemische Berichte, 1903, vol. 36, p. 4359
[4] Chemische Berichte, 1904, vol. 37, p. 1845
[5] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 1997, vol. 53, # 2, p. 141 - 150 |
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