2,3-Dichlorophenyl isothiocyanate

Base Information

• Chemical Name: 2,3-Dichlorophenyl isothiocyanate
• CAS No.: 6590-97-2
• Molecular Formula: C7H3Cl2NS
• Molecular Weight: 204.08
• Hs Code.: 29309090
• European Community (EC) Number: 625-934-1
• DSSTox Substance ID: DTXSID40383829
• Mol file: 6590-97-2.mol

Synonyms:2,3-Dichlorophenyl isothiocyanate;6590-97-2;1,2-dichloro-3-isothiocyanatobenzene;2,3-DICHLOROPHENylisoTHIOCYANATE;Benzene, 1,2-dichloro-3-isothiocyanato-;2,3-Dichloroisothiocyanatobenzene;Benzene,1,2-dichloro-3-isothiocyanato-;dichlorophenylisothiocyanate;dichlorophenyl isothiocyanate;SCHEMBL895789;2,3-dichlorophenyl-isothiocyanate;DTXSID40383829;Bp-13308;MFCD00041048;AKOS003354476;2,3-Dichloro-1-isothiocyanato-benzene;2,3-Dichlorophenyl isothiocyanate, 98%;BS-22789;1,2-bis(chloranyl)-3-isothiocyanato-benzene;D4923;FT-0609576;Isothiocyanic Acid 2,3-Dichlorophenyl Ester;D90350;A835277;J-802051;F0001-1760

Chemical Property of 2,3-Dichlorophenyl isothiocyanate

Chemical Property:

• Vapor Pressure: 0.00104mmHg at 25°C
• Melting Point: 257°C
• Refractive Index: n20/D 1.675(lit.)
• Boiling Point: 311.3 °C at 760 mmHg
• Flash Point: 142.1 °C
• PSA: 44.45000
• Density: 1.37 g/cm³
• LogP: 3.72770
• Sensitive.: Moisture Sensitive
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 202.9363257
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

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

2,3-Dichlorophenyl Isothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 34
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 2,3-Dichlorophenyl isothiocyanate

There total 3 articles about 2,3-Dichlorophenyl 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: 43.2%

→ 2,3-dichloro-1-isothiocyanatobenzene (6590-97-2)

Guidance literature:

With triethylamine; methyl chloroformate; In chloroform; at 0 - 30 ℃; for 1h;

Reference yield:

C7H5Cl2NS2*C6H12N2 → 2,3-dichloro-1-isothiocyanatobenzene (6590-97-2)

Guidance literature:

With bis(trichloromethyl) carbonate; In chloroform; at 0 - 20 ℃; for 4.5h;

DOI:10.1080/00397911.2013.783600

Reference yield:

chloroformic acid ethyl ester (541-41-3) → 2,3-dichloro-1-isothiocyanatobenzene (6590-97-2)

Guidance literature:

With triethylamine;

upstream raw materials:

chloroformic acid ethyl ester

Downstream raw materials:

C₁₅H₁₄Cl₂N₆S₂

2-cyano-2-(2,3-dichloro-phenylthiocarbamoyl)-acetamide

1-(2,3-dichlorophenyl)-3-phenylthiourea

Refernces

• 1、 -. "N,N'-bis-substituted aryl thiourea derivatives and synthetic method and application thereof". Paragraph 0080; 0095; 0096. . Retrieved 2017/04/26.