1,2-Dichloro-3-isocyanatobenzene

Base Information

• Chemical Name: 1,2-Dichloro-3-isocyanatobenzene
• CAS No.: 41195-90-8
• Molecular Formula: C7H3 Cl2 N O
• Molecular Weight: 188.013
• Hs Code.: 2929109000
• European Community (EC) Number: 255-253-1
• DSSTox Substance ID: DTXSID50948448
• Nikkaji Number: J30.181G
• Mol file: 41195-90-8.mol

Synonyms:2,3-Dichlorophenyl isocyanate;41195-90-8;1,2-Dichloro-3-isocyanatobenzene;2,3-Dichlorophenylisocyanate;Benzene, 1,2-dichloro-3-isocyanato-;1,2-dichloro-3-isocyanato-benzene;Benzene, dichloroisocyanato-;25550-53-2;EINECS 255-253-1;MFCD00002000;dichlorophenyl isocyanate;Dichlorphenylisocyanate;2,3dichlorophenylisocyanate;2,3 dichlorophenylisocyanate;SCHEMBL93182;2,3 dichlorophenyl isocyanate;2,3-dichloro phenyl isocyanate;FYWJWWMKCARWQG-UHFFFAOYSA-;DTXSID50948448;1,2-Dichloro-3-isocyanatobenzene #;BBL103409;STL557219;2,3-Dichlorophenyl isocyanate, 97%;AKOS000197358;Isocyanic Acid 2,3-Dichlorophenyl Ester;1,2-bis(chloranyl)-3-isocyanato-benzene;1,2-DICHLORO-3-PHENYL ISOCYANATE;AS-75594;BP-11192;FT-0609567;I0499;D91172;EN300-146879;A825460;W-106316;F1945-0025

Chemical Property of 1,2-Dichloro-3-isocyanatobenzene

Chemical Property:

• Appearance/Colour: Light yellow liquid.
• Refractive Index: 1.5774-1.5794
• Boiling Point: 58°C 1mm
• Flash Point: 112.8 ºC
• PSA: 29.43000
• Density: 1.424
• LogP: 2.96070
• Storage Temp.: 0-6°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: decomposes
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.9591691
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

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

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

Safty Information:

• Hazard Codes: T
• Statements: 42-36/37/38-23/24/25
• Safety Statements: 45-38-36/37/39-28A-26-23

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1,2-Dichloro-3-isocyanatobenzene

There total 2 articles about 1,2-Dichloro-3-isocyanatobenzene 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: 56.0%

bis(trichloromethyl) carbonate (32315-10-9) + 2,3-dichloroaniline (608-27-5) → 1,2-dichloro-3-isocyanatobenzene (41195-90-8)

Guidance literature:

With triethylamine; In benzene; for 3h; Heating;

Reference yield:

phosgene (75-44-5) + 2,3-dichloroaniline (608-27-5) → 1,2-dichloro-3-isocyanatobenzene (41195-90-8)

Guidance literature:

With triethylamine; In dichloromethane; toluene; at -20 - 25 ℃; for 4.08333h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.7b00932

Reference yield: 92.0%

1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-N-(1-hydroxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide + 1,2-dichloro-3-isocyanatobenzene (41195-90-8) → 2-(1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamido)propyl (2,3-dichlorophenyl)carbamate

Guidance literature:

In tetrahydrofuran; at 20 ℃;

DOI:10.2174/1570180813666160930164327

upstream raw materials:

bis(trichloromethyl) carbonate

2,3-dichloroaniline

phosgene

Downstream raw materials:

1-{[(E)-4-Chloro-2-methyl-phenylimino]-methyl}-3-(2,3-dichloro-phenyl)-1-methyl-urea

(2,3-Dichloro-phenyl)-carbamic acid 3-methoxycarbonylamino-phenyl ester

2-Hydroxy-6-oxo-cyclohex-1-enecarboxylic acid (2,3-dichloro-phenyl)-amide

(2,3-Dichloro-phenyl)-carbamic acid 1-methyl-prop-2-ynyl ester

Refernces

• 1、 Mhatre, Vandana,Joshi, Vidya. "Synthesis of new substituted 6-ureidopurines and 6-ureido-9-(2,3,5-triacetyl ribofuranosyl)purines having cytokinin (plant growth promoting) activity". . p. 2667 - 2675. Retrieved 2007/10/03.
• 2、 Breitenstein, W.,Maerki, F.,Roggo, S.,Wiesenberg, I,Pfeilschifter, J.,et al.. "A new class of inhibitors of secretory phospholipase A2: enolized 1,3-dioxane-4,6-dione-5-carboxamides". . p. 649 - 658. Retrieved 2007/10/02.