2,6-Dichlorophenyl isocyanate

Base Information

• Chemical Name: 2,6-Dichlorophenyl isocyanate
• CAS No.: 39920-37-1
• Molecular Formula: C7H3Cl2NO
• Molecular Weight: 188.013
• Hs Code.: 2929109000
• European Community (EC) Number: 254-699-4
• DSSTox Substance ID: DTXSID4074568
• Nikkaji Number: J236.287B
• Mol file: 39920-37-1.mol

Synonyms:2,6-Dichlorophenyl isocyanate;39920-37-1;1,3-Dichloro-2-isocyanatobenzene;Benzene, 1,3-dichloro-2-isocyanato-;2,6-DICHLOROPHENYLISOCYANATE;Isocyanic Acid 2,6-Dichlorophenyl Ester;EINECS 254-699-4;2,6 dichlorophenylisocyanate;2,6dichlorophenyl isocyanate;2.6-dichlorophenyl isocyanate;SCHEMBL326586;DTXSID4074568;1,3-dichloro-2-isocyanato-benzene;1,3-Dichloro-2-isocyanatobenzene #;MFCD00002003;2,6-Dichlorophenyl isocyanate, 98%;AKOS000180850;1,3-bis(chloranyl)-2-isocyanato-benzene;1,3-DICHLORO-2-PHENYL ISOCYANATE;BS-43805;D3668;FT-0610614;EN300-270967;A824805;W-106397

Chemical Property of 2,6-Dichlorophenyl isocyanate

Chemical Property:

• Appearance/Colour: white to yellow crystalline
• Vapor Pressure: 0.0301mmHg at 25°C
• Melting Point: 43-45 °C
• Refractive Index: 1.575
• Boiling Point: 244.6 °C at 760 mmHg
• Flash Point: 77.7 °C
• PSA: 29.43000
• Density: 1.37 g/cm³
• LogP: 2.96070
• Sensitive.: Moisture Sensitive
• Solubility.: soluble in Toluene
• 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: 169

Purity/Quality:

99% ^*data from raw suppliers

2,6-Dichlorophenyl isocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 42-36/37/38-23/24/25
• Safety Statements: 45-38-36/37/39-28A-26-22-27

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)Cl)N=C=O)Cl
• Uses: 2,6-Dichlorophenyl isocyanate has been used in the preparation of pyridine-urea analog.

Technology Process of 2,6-Dichlorophenyl isocyanate

There total 5 articles about 2,6-Dichlorophenyl isocyanate 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: 59.0%

phosgene (75-44-5) + 2,6-dichloroaniline hydrochloride (33663-43-3) → 2,6-dichlorophenylisocyanate (39920-37-1)

Guidance literature:

In chlorobenzene; for 4.5h; Heating;

DOI:10.1021/jm00186a019

Reference yield:

diclofenac sodium (15307-79-6) → 2-oxoindole (59-48-3) + 2,6-Dichlorophenol (87-65-0) + 1-(2,6-dichlorophenyl)indolin-2-one (15362-40-0) + 4-chloro-10(H)acridin-9-one (69220-40-2) + 2,6-dichloronitrobenzene (601-88-7) + N-phenyl-2,6-dichloroaniline (15307-93-4) + N-(2,6-dichlorophenyl)-formamide (10113-35-6) + 1,3-dichloro-2-isocyanobenzene (6697-95-6) + 2,6-dichlorophenylisocyanate (39920-37-1) + 4-chloro-1,3-benzoxazol-2(3H)-one (13603-93-5) + 2,6-Dichloroaniline (608-31-1)

Guidance literature:

With dihydrogen peroxide; iron(II); In water; at 20 ℃; pH=2;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 2,6-Dichloroaniline (608-31-1) → 2,6-dichlorophenylisocyanate (39920-37-1)

Guidance literature:

In 1,4-dioxane; at 100 ℃; for 5h;

DOI:10.1016/0223-5234(94)90026-4

upstream raw materials:

phosgene

2,6-dichloroaniline hydrochloride

bis(trichloromethyl) carbonate

2,6-Dichloroaniline

Downstream raw materials:

(2,6-dichloro-phenyl)-(4,5-dihydro-oxazol-2-yl)-amine

1-(2,6-Dichloro-phenyl)-3-pyridin-2-yl-urea

1-(2,6-dichlorophenyl)-3-<2-<(triphenylmethyl)amino>-ethyl>urea

(S)-3-{(S)-2-[(S)-2-tert-Butoxycarbonylamino-3-(1H-indol-3-yl)-propionylamino]-6-[3-(2,6-dichloro-phenyl)-ureido]-hexanoylamino}-N-((S)-1-carbamoyl-2-phenyl-ethyl)-succinamic acid

Refernces

• 1、 -. "Substituted urea-like 1-(2,6- colon cancer inhibitor with)-3- chlorophenyl group as well as preparation method and application thereof (by machine translation)". Paragraph 0046-0048; 0053-0055. . Retrieved 2019/12/25.
• 2、 Beldean-Galea, Mihail Simion,Coman, Virginia,Copaciu, Florina,Thiébaut, Didier,Vial, Jér?me. "Simultaneous identification of Fenton degradation by-products of diclofenac, ibuprofen and ketoprofen in aquatic media by comprehensive two-dimensional gas chromatography coupled with mass spectrometry". . p. 1021 - 1027. Retrieved 2015/07/15.