3,4-Dichlorophenyl isocyanate

Base Information

• Chemical Name: 3,4-Dichlorophenyl isocyanate
• CAS No.: 102-36-3
• Molecular Formula: C7H3Cl2NO
• Molecular Weight: 188.013
• Hs Code.: 2924.21
• European Community (EC) Number: 203-026-2
• NSC Number: 76605
• UN Number: 2250
• UNII: OZW0B7F1DU
• DSSTox Substance ID: DTXSID9033008
• Nikkaji Number: J70.203J
• Wikipedia: 3,4-Dichlorophenyl_isocyanate
• Wikidata: Q4634062
• ChEMBL ID: CHEMBL1565705
• Mol file: 102-36-3.mol

Synonyms:3,4-DICHLOROPHENYL ISOCYANATE;102-36-3;1,2-Dichloro-4-isocyanatobenzene;Benzene, 1,2-dichloro-4-isocyanato-;Isocyanic Acid 3,4-Dichlorophenyl Ester;3,4-Dichlorfenylisokyanat;Isocyanic acid, 3,4-dichlorophenyl ester;3,4-Dichlorophenylisocyanate;HSDB 5348;3,4-Dichlorfenylisokyanat [Czech];EINECS 203-026-2;UNII-OZW0B7F1DU;NSC 76605;OZW0B7F1DU;BRN 0608325;AI3-28284;DTXSID9033008;MFCD00002017;NSC-76605;EC 203-026-2;3-12-00-01405 (Beilstein Handbook Reference);1,2-DICHLORO-4-ISOCYANATO-BENZENE;3,4-dichlorphenylisocyanat;3,4dichlorophenylisocyanate;SCHEMBL58874;3,4-Dichlorphenyl isocyanate;3,4 -dichlorophenylisocyanate;3,4-dichlorophenyl-isocyanate;3.4-dichlorophenyl-isocyanate;3,4-dichloro-phenyl isocyanate;CHEMBL1565705;DTXCID7013008;Benzene,2-dichloro-4-isocyanato-;NSC76605;Tox21_200085;1,2-Dichloro-4-isocyanatobenzene #;3,4-DICHLOROISOCYANATOBENZENE;BBL027368;STK301773;3,4-Dichlorophenyl isocyanate, 97%;Isocyanic acid,4-dichlorophenyl ester;AKOS000119288;Benzene, 1,2-dichloro-4 isocyanato-;NCGC00090976-01;NCGC00090976-02;NCGC00090976-03;NCGC00257639-01;CAS-102-36-3;LS-84442;FT-0614253;I0092;EN300-19004;D95232;Q4634062;W-108875;F2190-0549;Isocyanic acid-3,4-dichlorophenyl ester;(3,4-Dichlorophenyl isocyanate)

Chemical Property of 3,4-Dichlorophenyl isocyanate

Chemical Property:

• Appearance/Colour: White to yellow solid
• Vapor Pressure: 0.2 mm Hg ( 20 °C)
• Melting Point: 40-43 °C
• Refractive Index: 1.575
• Boiling Point: 118-120 °C (18 mmHg)
• Flash Point: 110 °C
• PSA: 29.43000
• Density: 1.37 g/cm³
• LogP: 2.96070
• Sensitive.: Moisture Sensitive
• Water Solubility.: decomposes
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 186.9591691
• Heavy Atom Count: 11
• Complexity: 179
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dichlorophenyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Toxic Gases & Vapors -> Monoisocyanates
• Canonical SMILES: C1=CC(=C(C=C1N=C=O)Cl)Cl
• Uses: Methyl-labeled diuron was prepared by the reaction of 3,4-dichlorophenyl- isocyanate with C '"labeled dimethylamine.Substituted urea derivatives were prepared by reacting 3,4-dichlorophenyl isocyanate with amino acids, dipeptides, histamine. The R- and S-isomers and RS-racemate of MBPU were synthesized by allowing equimolar quantities of 3,4-dichlorophenyl- isocyanate 3,4-Dichlorophenyl isocyanate was used in the synthesis of 1,5-disubstituted-2-thiobiuret derivatives via reaction with thioureido-containing aromatic/heterocyclic sulfonamides.

Technology Process of 3,4-Dichlorophenyl isocyanate

There total 12 articles about 3,4-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: 96.0%

bis(trichloromethyl) carbonate (32315-10-9) + m,p-dichloroaniline (95-76-1) → 3,4-dichlorophenylisocyanate (102-36-3)

Guidance literature:

With triethylamine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1021/acs.jmedchem.9b01244

Reference yield: 94.0%

phosgene (75-44-5) + m,p-dichloroaniline (95-76-1) → 3,4-dichlorophenylisocyanate (102-36-3)

Guidance literature:

With bis(trichloromethyl) carbonate; at 80 ℃; for 3.3h; Temperature;

Reference yield: 84.61%

→ 3,4-dichlorophenylisocyanate (102-36-3)

Guidance literature:

In 1,2-dichloro-ethane; at 0 - 20 ℃; Reflux;

upstream raw materials:

phosgene

m,p-dichloroaniline

3,4-dichloronitrobenzene

carbon monoxide

Downstream raw materials:

N-(3,4-Dichlorphenylcarbamoyl)aziridin

pyrrolidine-1-carboxylic acid-(3,4-dichloro-anilide)

piperidine-1-carboxylic acid-(3,4-dichloro-anilide)

N-(3,4-dichloro-phenyl)-N'-tetrahydrofurfuryl-urea

Refernces

• 1、 Manov-Yuvenskii, V. I.,Lapidus, A. L.,Petrovskii, K. B.. "CERTAIN METHODS OF ACTIVATING PdCl2 CATALYSTS FOR CARBONYLATION OF AZO AND NITRO COMPOUNDS". . p. 1561 - 1565. Retrieved 1985.
• 2、 Nefedov,Manov-Yuvenskii. "-". . . Retrieved 1978.
• 3、 Chen, Jia-Nian,Li, Ting,Cheng, Li,Qin, Tai-Sheng,Sun, Ye-Xiang,Chen, Chu-Ting,He, Yue-Zhen,Liu, Guang,Yao, Di,Wei, Ying,Li, Qiu-Yin,Zhang, Guang-Ji. "Synthesis and in vitro anti-bladder cancer activity evaluation of quinazolinyl-arylurea derivatives". . . Retrieved 2020.
• 4、 -. "Weeding composition compounded by fine glufosinate-ammonium and diuron and preparation method and application thereof". Paragraph 0033. . Retrieved 2021/08/07.