| Identification | More | [Name]
3,4-Diaminobenzonitrile | [CAS]
17626-40-3 | [Synonyms]
3,4-DIAMINOBENZONITRILE
BUTTPARK 43\57-88
3,4-DIAMINOBENZONITRILE 95+%
4-Cyanobenzene-1,2-diamine | [EINECS(EC#)]
629-100-8 | [Molecular Formula]
C7H7N3 | [MDL Number]
MFCD00723901 | [Molecular Weight]
133.15 | [MOL File]
17626-40-3.mol |
| Chemical Properties | Back Directory | [Appearance]
White to light yellow crystal powde | [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. | [form ]
Solid | [pka]
2.35±0.10(Predicted) | [color ]
Pale brown | [Usage]
A synthetic intermediat | [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) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing .
S36/37:Wear suitable protective clothing and gloves . | [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 |
| Hazard Information | Back Directory | [Chemical Properties]
White to light yellow crystal powde | [Uses]
A synthetic 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 |
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