3-CYANOPHENYL ISOTHIOCYANATE

Base Information

• Chemical Name: 3-CYANOPHENYL ISOTHIOCYANATE
• CAS No.: 3125-78-8
• Molecular Formula: C8H4N2S
• Molecular Weight: 160.199
• Hs Code.: 29309090
• European Community (EC) Number: 625-819-6
• DSSTox Substance ID: DTXSID50185179
• Nikkaji Number: J265.501B
• Mol file: 3125-78-8.mol

Synonyms:Isothiocyanicacid, m-cyanophenyl ester (7CI,8CI);3-Cyanophenyl isothiocyanate;3-Isothiocyanatobenzonitrile;m-Cyanophenyl isothiocyanate;3-isothiocyanatobenzonitrile;Benzonitrile, 3-isothiocyanato-;m-Cyanophenyl isothiocyanate;

Chemical Property of 3-CYANOPHENYL ISOTHIOCYANATE

Chemical Property:

• Vapor Pressure: 0.000953mmHg at 25°C
• Melting Point: 64-66 °C(lit.)
• Refractive Index: 1.604
• Boiling Point: 303.1 °C at 760 mmHg
• Flash Point: 137.1 °C
• PSA: 68.24000
• Density: 1.12 g/cm³
• LogP: 2.29258
• Storage Temp.: Keep Cold
• Sensitive.: Moisture Sensitive
• Water Solubility.: 102.7mg/L(25 oC)
• XLogP3: 3.1
• 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

3-Cyanophenyl isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C; T
• Hazard Codes: C,T
• Statements: 20/21/22-34-42
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)N=C=S)C#N
• Uses: 3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.

Technology Process of 3-CYANOPHENYL ISOTHIOCYANATE

There total 3 articles about 3-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: 73.0%

((3-cyanophenyl)amino)phenoxymethane-1-thione (302577-09-9) → 3-cyanophenyl isothiocyanate (3125-78-8)

Guidance literature:

With trichlorosilane; triethylamine; In benzene; at 20 ℃; for 1h;

DOI:10.1021/jo000139s

Reference yield:

m-cyanoaniline (2237-30-1) → 3-cyanophenyl isothiocyanate (3125-78-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 98 percent / tetrahydrofuran / 0.5 h / 20 °C

2: 73 percent / Et₃N; HSiCl₃ / benzene / 1 h / 20 °C

With trichlorosilane; triethylamine; In tetrahydrofuran; benzene; 1: Condensation / 2: Elimination;

DOI:10.1021/jo000139s

Reference yield:

→ 3-cyanophenyl isothiocyanate (3125-78-8)

Guidance literature:

/BRN= 2103862/;

upstream raw materials:

((3-cyanophenyl)amino)phenoxymethane-1-thione

m-cyanoaniline

Downstream raw materials:

N-(3-cyanophenyl)thiourea

N,N'-bis-(3-cyano-phenyl)-thiourea

C₁₆H₁₅N₇S₂

1-(1-aminoethylidene)-3-(3-cyanophenyl)thiourea

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