1,2-Phenylene diisothiocyanate

Base Information

• Chemical Name: 1,2-Phenylene diisothiocyanate
• CAS No.: 71105-17-4
• Molecular Formula: C8H4 N2 S2
• Molecular Weight: 192.265
• Hs Code.: 2930909090
• European Community (EC) Number: 671-321-7
• DSSTox Substance ID: DTXSID10221320
• Nikkaji Number: J919.413D
• Mol file: 71105-17-4.mol

Synonyms:1,2-Phenylene diisothiocyanate;71105-17-4;1,2-Diisothiocyanatobenzene;phenylene isothiocyanate;SCHEMBL207554;1,2-Diisothiocyanatobenzene #;DTXSID10221320;MFCD00060366;AKOS006344455;FT-0641328

Chemical Property of 1,2-Phenylene diisothiocyanate

Chemical Property:

• Vapor Pressure: 0.000112mmHg at 25°C
• Melting Point: 56 °C
• Boiling Point: 346.9°C at 760 mmHg
• Flash Point: 172.5°C
• PSA: 88.90000
• Density: 1.2g/cm³
• LogP: 3.15520
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.98159048
• Heavy Atom Count: 12
• Complexity: 213

Purity/Quality:

98%min ^*data from raw suppliers

1,2-Phenylenediisothiocyanate ^*data from reagent suppliers

Safty Information:

• Statements: 23/24/25
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,2-Phenylene diisothiocyanate

There total 4 articles about 1,2-Phenylene diisothiocyanate 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: 45.0%

(2-Dithiocarboxyamino-phenyl)-dithiocarbamic acid; compound with ammonia → phenylene-1,2-diisothiocyanate (71105-17-4)

Guidance literature:

With copper(II) nitrate; In benzene; for 6h; Ambient temperature;

DOI:10.1016/S0040-4039(97)10158-7

Reference yield:

thiophosgene (463-71-8) + 1,2-diamino-benzene (95-54-5) → phenylene-1,2-diisothiocyanate (71105-17-4)

Guidance literature:

Reference yield:

thiophosgene (463-71-8) + chloroform (67-66-3,8013-54-5) + 1,2-diamino-benzene (95-54-5) → phenylene-1,2-diisothiocyanate (71105-17-4)

Guidance literature:

upstream raw materials:

thiophosgene

chloroform

1,2-diamino-benzene

Downstream raw materials:

2-(4-chlorophenyl)<1,2,4>thiadiazolo<4,5-a>benzimidazole-3-thione

2-Thioxo-2,3-dihydro-benzoimidazole-1-carbothioic acid (4-amino-phenyl)-amide

2-Thioxo-2,3-dihydro-benzoimidazole-1-carbothioic acid phenylamide

2-Thioxo-2,3-dihydro-benzoimidazole-1-carbothioic acid benzyl-methyl-amide

Refernces