2-Cyanophenyl isothiocyanate

Base Information

• Chemical Name: 2-Cyanophenyl isothiocyanate
• CAS No.: 81431-98-3
• Molecular Formula: C8H4N2S
• Molecular Weight: 160.199
• Hs Code.: 2930909090
• European Community (EC) Number: 670-998-6
• DSSTox Substance ID: DTXSID90231104
• Nikkaji Number: J844.387D
• Mol file: 81431-98-3.mol

Synonyms:2-Cyanophenyl isothiocyanate;81431-98-3;2-Isothiocyanatobenzonitrile;2-Isothiocyanatobenzonitrile #;SCHEMBL2482764;DTXSID90231104;MFCD00060361;AKOS003354682;FS-4106;2-Isothiocyanatobenzonitrile, AldrichCPR;FT-0676243;EN300-23803;A840130

Chemical Property of 2-Cyanophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.000229mmHg at 25°C
• Melting Point: 119 °C
• Refractive Index: 1.604
• Boiling Point: 325.5 °C at 760mmHg
• Flash Point: 150.7 °C
• PSA: 68.24000
• Density: 1.12 g/cm³
• LogP: 2.29258
• Storage Temp.: Keep Cold
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 160.00951931
• Heavy Atom Count: 11
• Complexity: 222

Purity/Quality:

97% ^*data from raw suppliers

2-Cyanophenylisothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 20/21/22-36/37/38-43
• Safety Statements: 26-36/37/39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C(=C1)C#N)N=C=S

Technology Process of 2-Cyanophenyl isothiocyanate

There total 7 articles about 2-Cyanophenyl isothiocyanate 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: 82.0%

thiophosgene (463-71-8) + anthranilic acid nitrile (1885-29-6) → 2-cyanophenylisothiocyanate (81431-98-3)

Guidance literature:

In dichloromethane; at 20 ℃; for 3h;

DOI:10.1016/S0040-4020(01)00678-0

Reference yield: 81.0%

anthranilic acid nitrile (1885-29-6) + tetramethylammonium trifluoromethanethiolate → 2-cyanophenylisothiocyanate (81431-98-3)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 1h;

DOI:10.1021/acs.orglett.7b00689

Reference yield: 80.0%

N-(2-cyanophenyl)chloromethanoimidoyl chloride (164729-64-0) → 2-cyanophenylisothiocyanate (81431-98-3)

Guidance literature:

With sodium sulfide; sodium carbonate; In dichloromethane;

upstream raw materials:

N-(2-cyanophenyl)chloromethanoimidoyl chloride

thiophosgene

anthranilic acid nitrile

4-chloro-5-(2-cyanophenylimino)-5H-1,2,3-dithiazole

Downstream raw materials:

N-(2-cyanophenyl)-N'-[2-(methylsulfanyl)phenyl]thiourea

N-(2-chlorophenyl)-N'-(2-cyanophenyl)thiourea

2-[4-imino-2-thioxo-1,2,3,4-tetrahydroquinazolin-3-yl]benzonitrile

2-(3-pyridyl)-1,2,4-triazolo[1,5-c]quinazoline-5(6H)-thione