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| | 3,4-Diaminobenzonitrile Basic information |
| | 3,4-Diaminobenzonitrile Chemical Properties |
| Melting point | 144-148 °C | | Boiling point | 368.7±27.0 °C(Predicted) | | density | 1.24±0.1 g/cm3(Predicted) | | storage temp. | Keep in dark place,Inert atmosphere,Room temperature | | solubility | Soluble in dichloromethane, methanol and ethyl acetate. | | pka | 2.35±0.10(Predicted) | | form | Solid | | color | Pale brown | | λmax | 316nm(THF)(lit.) | | Stability: | Store in freezer at -20°C | | InChI | InChI=1S/C7H7N3/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,9-10H2 | | InChIKey | VWLLPPSBBHDXHK-UHFFFAOYSA-N | | SMILES | C(#N)C1=CC=C(N)C(N)=C1 | | CAS DataBase Reference | 17626-40-3(CAS DataBase Reference) |
| Hazard Codes | Xn,Xi | | Risk Statements | 22-36/37/38-20/21/22 | | Safety Statements | 26-36-36/37 | | RIDADR | 3276 | | WGK Germany | 3 | | Hazard Note | Irritant | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 29269090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Acute Tox. 4 Oral
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 3,4-Diaminobenzonitrile Usage And Synthesis |
| Chemical Properties | White to light yellow crystal powde | | Uses | A synthetic intermediate | | Uses | 3,4-Diaminobenzonitrile is usually used likesynthetic intermediate. | | Synthesis Reference(s) | Journal of Medicinal Chemistry, 36, p. 1746, 1993 DOI: 10.1021/jm00064a008 | | Synthesis | The general procedure for the synthesis of 3,4-diaminobenzonitrile from 4-amino-3-nitrobenzonitrile was as follows: palladium/carbon catalyst (500 mg, 10% purity) was added to a stirring solution of 4-amino-3-nitrobenzonitrile (2.00 g, 12.3 mmol) in methanol (20 mL). Subsequently, the reaction flask was degassed and filled with hydrogen (using a hydrogen balloon). The reaction mixture was stirred vigorously for 18 hours at 25°C. Upon completion of the reaction, the mixture was degassed under vacuum and backfilled with nitrogen, and this process was repeated three times. Afterwards, the reaction mixture was filtered through a diatomaceous earth pad and the filtrate was concentrated under vacuum to give 3,4-diaminobenzonitrile (1.47 g, 11.04 mmol, 90% yield) as a green oil, which was used directly in the next step of the reaction. | | References | [1] Australian Journal of Chemistry, 1994, vol. 47, # 9, p. 1751 - 1770
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
[3] Journal of Medicinal Chemistry, 1996, vol. 39, # 4, p. 992 - 998
[4] Bioorganic and Medicinal Chemistry, 2002, vol. 10, # 8, p. 2589 - 2596
[5] Patent: WO2018/81167, 2018, A1. Location in patent: Page/Page column 244 |
| | 3,4-Diaminobenzonitrile Preparation Products And Raw materials |
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