3-Amino-5-chlorobenzonitrile

Base Information

• Chemical Name: 3-Amino-5-chlorobenzonitrile
• CAS No.: 53312-78-0
• Molecular Formula: C7H5ClN2
• Molecular Weight: 152.583
• Hs Code.: 2926909090
• European Community (EC) Number: 813-369-5
• DSSTox Substance ID: DTXSID40452463
• Nikkaji Number: J554.383E
• Wikidata: Q72434312
• Mol file: 53312-78-0.mol

Synonyms:3-Amino-5-chlorobenzonitrile;53312-78-0;3-amino-5-chloro-benzonitrile;MFCD06797224;Benzonitrile, 3-amino-5-chloro-;3-Chloro-5-cyanoaniline;SCHEMBL934419;DTXSID40452463;JRBVDAQXMNYPHC-UHFFFAOYSA-N;CL8180;AKOS006344483;CS-W021837;PS-6080;3-Amino-5-chlorobenzonitrile, AldrichCPR;SY011538;EN300-244601;A870765;3-AMINO-3-(2-TRIFLUOROMETHOXY-PHENYL)-PROPIONICACID

Chemical Property of 3-Amino-5-chlorobenzonitrile

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Refractive Index: 1.61
• Boiling Point: 309.023 °C at 760 mmHg
• PKA: 1.73±0.10(Predicted)
• Flash Point: 140.693 °C
• PSA: 49.81000
• Density: 1.33 g/cm³
• LogP: 2.37508
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.0141259
• Heavy Atom Count: 10
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

3-Amino-5-chlorobenzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C=C(C=C1N)Cl)C#N

Technology Process of 3-Amino-5-chlorobenzonitrile

There total 1 articles about 3-Amino-5-chlorobenzonitrile 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: 40.0%

1-nitro-3-chloro-5-cyanobenzene (34662-30-1) → 3-amino-5-chloro-benzonitrile (53312-78-0)

Guidance literature:

With tin(ll) chloride; In N,N-dimethyl-formamide; at 20 ℃;

Reference yield: 97.0%

3-amino-5-chloro-benzonitrile (53312-78-0) → 3-chloro-5-cyano-phenylsulphonyl chloride (1131397-77-7)

Guidance literature:

3-amino-5-chloro-benzonitrile; With hydrogenchloride; sodium nitrite; In water; at 0 ℃; for 0.583333h;

With sulfur dioxide; acetic acid; copper dichloride; In water; at 0 ℃; for 1.25h;

Reference yield: 86.0%

2-isocyano-2-methylbutane (13947-76-7) + 3-amino-5-chloro-benzonitrile (53312-78-0) → N-(3-Chloro-5-cyanophenyl)-N'-tert-pentylcarbodiimide (150596-95-5)

Guidance literature:

With 4 A molecular sieve; silver(l) oxide; nickel dichloride; In benzene; for 1h; Heating; effectivity of the other catalysts and oxidants;

DOI:10.1021/jo00071a021

upstream raw materials:

1-nitro-3-chloro-5-cyanobenzene

Downstream raw materials:

N-(3-Chloro-5-cyanophenyl)-N'-tert-pentylcarbodiimide

3-Chloro-5-isothiocyanato-benzonitrile

tert-Butyl-(3-chloro-5-cyano-phenyl)-carbodiimide

Refernces