2-Chlorobenzyl thiocyanate

Base Information

• Chemical Name: 2-Chlorobenzyl thiocyanate
• CAS No.: 2082-66-8
• Molecular Formula: C8H6ClNS
• Molecular Weight: 183.661
• Hs Code.: 2930909090
• European Community (EC) Number: 811-001-8
• NSC Number: 145803
• DSSTox Substance ID: DTXSID00301680
• Nikkaji Number: J3.041.445D
• Wikidata: Q82045862
• Mol file: 2082-66-8.mol

Synonyms:2-chlorobenzyl thiocyanate;2082-66-8;(2-chlorophenyl)methyl thiocyanate;2-Chlorobenzylthiocyanate;Thiocyanic acid, (2-chlorophenyl)methyl ester;Thiocyanic Acid 2-Chlorobenzyl Ester;{[(2-chlorophenyl)methyl]sulfanyl}carbonitrile;Thiocyanic acid, o-chlorobenzyl ester;NSC145803;SCHEMBL2935836;DTXSID00301680;CAA08266;MFCD09025671;AKOS006290552;NSC 145803;NSC-145803;AS-66592;C3003;D89528

Chemical Property of 2-Chlorobenzyl thiocyanate

Chemical Property:

• Vapor Pressure: 0.00196mmHg at 25°C
• Refractive Index: 1.5880 to 1.5920
• Boiling Point: 291.3°Cat760mmHg
• Flash Point: 130°C
• PSA: 49.09000
• Density: 1.297g/cm³
• LogP: 3.05428
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.9909481
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

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

2-Chlorobenzyl Thiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-Chlorobenzyl thiocyanate

There total 11 articles about 2-Chlorobenzyl thiocyanate 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: 95.0%

2-Chlorobenzyl alcohol (17849-38-6) → 2-chlorobenzylthiocyanate (2082-66-8)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; N,N-dimethyl-formamide; at 50 ℃; for 0.583333h;

DOI:10.1080/17415993.2015.1035273

Reference yield: 89.0%

2-Chlorobenzyl alcohol (17849-38-6) + ammonium thiocyanate (1147550-11-5) → 2-chlorobenzylthiocyanate (2082-66-8)

Guidance literature:

With fluorosulfonyl fluoride; sodium carbonate; In ethyl acetate; at 20 ℃; for 5h;

DOI:10.1055/s-0040-1707151

Reference yield: 87.0%

potassium thioacyanate (333-20-0) + 1-chloro-2-(chloromethyl)benzene (611-19-8) → 2-chlorobenzylthiocyanate (2082-66-8)

Guidance literature:

With PEG-ImCl supported on magnetite nanoparticles, MNPPEG-ImCl; In water; at 20 ℃; for 0.833333h;

DOI:10.1080/17415993.2021.1885673

upstream raw materials:

potassium thioacyanate

1-chloro-2-(chloromethyl)benzene

2-Chlorobenzyl alcohol

1-thiocyanatopyrrolidine-2,5-dione

Downstream raw materials:

2-chlorobenzylthiol

1,2-bis(2-chlorobenzyl)disulfane

(5Z,5'Z)-5,5'-bis(α-cyano-α-heptanoylmethylene)-5,5'-dihydro-Δ2,2'-bithiophene

(5Z,5'Z)-5,5'-bis(α-cyano-α-propionylmethylene)-5,5'-dihydro-Δ2,2'-bithiophene

Refernces

• 1、 Wu, Di,Duan, Yongjie,Liang, Kun,Yin, Hongquan,Chen, Fu-Xue. "AIBN-initiated direct thiocyanation of benzylic sp3C-H with: N -thiocyanatosaccharin". supporting information. p. 9938 - 9941. Retrieved 2021/10/12.
• 2、 Guo, Wei,Tan, Wen,Zhao, Mingming,Zheng, Lvyin,Tao, Kailiang,Chen, Deliang,Fan, Xiaolin. "Direct Photocatalytic S-H Bond Cyanation with Green cN Source". supporting information. p. 6580 - 6588. Retrieved 2018/05/29.