3,4-Diaminobenzonitrile

Base Information

• Chemical Name: 3,4-Diaminobenzonitrile
• CAS No.: 17626-40-3
• Molecular Formula: C7H7N3
• Molecular Weight: 133.153
• Hs Code.: 29269090
• European Community (EC) Number: 629-100-8
• DSSTox Substance ID: DTXSID80353223
• Nikkaji Number: J180.823K
• Wikidata: Q72462680
• Mol file: 17626-40-3.mol

Synonyms:3,4-Diaminobenzonitrile;17626-40-3;Benzonitrile, 3,4-diamino-;3,4-diamino-benzonitrile;4-cyano-1,2-phenylenediamine;MFCD00723901;4-Cyano-1,2-benzenediamine;4-Cyanobenzene-1,2-diamine;2-Amino-4-cyanoaniline;3, 4-diaminobenzonitrile;3,4 diamino benzonitrile;3,4-diamino benzonitrile;1,2-Diamino-4-cyanobenzene;2-Aminoresorcinolhydrochloride;SCHEMBL352155;4-cyano-benzene-1,2-diamine;3,4-Diaminobenzonitrile, 97%;3 pound not4-Diaminobenzonitrile;DTXSID80353223;AC-971;CL8175;AKOS001270365;CS-W007506;PS-3141;BP-10333;SY030467;AM20030170;D5194;FT-0600965;EN300-18174;J-511124;Z57254814

Chemical Property of 3,4-Diaminobenzonitrile

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Vapor Pressure: 1.25E-05mmHg at 25°C
• Melting Point: 144-148 °C
• Refractive Index: 1.64
• Boiling Point: 368.7 °C at 760 mmHg
• PKA: 2.35±0.10(Predicted)
• Flash Point: 176.8 °C
• PSA: 75.83000
• Density: 1.24 g/cm³
• LogP: 1.88508
• Storage Temp.: Amber Vial, -20?C Freezer
• Solubility.: Soluble in dichloromethane, methanol and ethyl acetate.
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.063997236
• Heavy Atom Count: 10
• Complexity: 158

Purity/Quality:

98%,99%, ^*data from raw suppliers

3,4-Diaminobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xn,Xi
• Statements: 22-36/37/38-20/21/22
• Safety Statements: 26-36-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C#N)N)N
• Uses: A synthetic intermediate 3,4-Diaminobenzonitrile is usually used like?synthetic intermediate.

Technology Process of 3,4-Diaminobenzonitrile

There total 11 articles about 3,4-Diaminobenzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 97.0%

4-Amino 3-nitro-benzonitrile (6393-40-4) → 4-cyano-1,2-phenylenediamine (17626-40-3)

Guidance literature:

With hydrogen; palladium on activated charcoal; In methanol; ethyl acetate; for 2h; Ambient temperature;

Reference yield: 90.0%

→ 4-cyano-1,2-phenylenediamine (17626-40-3)

Guidance literature:

Reference yield: 70.0%

3-amino-4-nitrobenzonitrile (99512-10-4) → 4-cyano-1,2-phenylenediamine (17626-40-3)

Guidance literature:

With hydrogen; palladium-carbon; In ethanol;

upstream raw materials:

4-Amino 3-nitro-benzonitrile

hydrogenchloride

N-(4-cyano-2-nitrophenyl)acetamide

4-Aminobenzonitrile

Downstream raw materials:

1,2-Diphenyl-1,1a-dihydro-3,7b-diaza-cyclopropa[a]naphthalene-5-carbonitrile

3-Oxo-2-[2-oxo-2-phenyl-eth-(E)-ylidene]-1,2,3,4-tetrahydro-quinoxaline-6-carbonitrile

2-(trifluoromethyl)-1H-benzo[d]imidazole-5-carbonitrile

2-[5-(4-Ethoxycarbonimidoyl-phenyl)-furan-2-yl]-3H-benzoimidazole-5-carboximidic acid ethyl ester

Refernces

• 1、 Venter, Jana,Perez, Concepción,van Otterlo, Willem A.L.,Martínez, Ana,Blackie, Margaret A.L.. "1-Aryl-3-(4-methoxybenzyl)ureas as potentially irreversible glycogen synthase kinase 3 inhibitors: Synthesis and biological evaluation". . p. 1597 - 1600. Retrieved 2019/05/02.
• 2、 -. "Cyanato - benzimidazole salt and its preparation method". Paragraph 0046. . Retrieved 2017/08/25.