2,3-Dimethylphenyl isocyanate

Base Information

• Chemical Name: 2,3-Dimethylphenyl isocyanate
• CAS No.: 1591-99-7
• Molecular Formula: C9H9NO
• Molecular Weight: 147.177
• Hs Code.: 29291090
• European Community (EC) Number: 626-657-9
• DSSTox Substance ID: DTXSID50166584
• Nikkaji Number: J410.603B
• Wikidata: Q27132902
• Metabolomics Workbench ID: 63039
• Mol file: 1591-99-7.mol

Synonyms:2,3-Dimethylphenyl isocyanate;1591-99-7;1-Isocyanato-2,3-dimethylbenzene;2,3-Dimethylphenylisocyanate;Benzene, isocyanatodimethyl-;MFCD00013851;dimethylphenyl isocyanate;SCHEMBL93192;2,3-Dimethyphenyl isocyanate;CHEBI:63899;DTXSID50166584;1-isocyanato-2,3-dimethyl-benzene;1-Isocyanato-2,3-dimethylbenzene #;GEO-01211;STK504574;2,3-Dimethylphenyl isocyanate, 98%;AKOS000170601;Benzene, 1-isocyanato-2,3-dimethyl-;BB 0254496;FT-0609721;EN300-146740;W-200144;Q27132902;F1945-0020

Chemical Property of 2,3-Dimethylphenyl isocyanate

Chemical Property:

• Appearance/Colour: clear slightly yellow liquid
• Vapor Pressure: 0.068mmHg at 25°C
• Refractive Index: n20/D 1.54(lit.)
• Boiling Point: 229.9 °C at 760 mmHg
• Flash Point: 81.1 °C
• PSA: 29.43000
• Density: 0.98 g/cm³
• LogP: 2.27070
• Sensitive.: Moisture Sensitive
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.068413911
• Heavy Atom Count: 11
• Complexity: 172

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)N=C=O)C
• Uses: 1-Isocyanato-2,3-dimethylbenzene is a useful research reagent, a pharmaceutical intermediate and an organic synthesis building block.

Technology Process of 2,3-Dimethylphenyl isocyanate

There total 2 articles about 2,3-Dimethylphenyl 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:

bis(trichloromethyl) carbonate (32315-10-9) + 2,3-Dimethylaniline (87-59-2) → 1-isocyanato-2,3-dimethylbenzene (1591-99-7)

Guidance literature:

In dichloromethane; at 15 ℃; Reflux;

Reference yield:

→ 1-isocyanato-2,3-dimethylbenzene (1591-99-7)

Guidance literature:

Reference yield: 94.0%

1-isocyanato-2,3-dimethylbenzene (1591-99-7) + 4-methyl-4,5-dihydro-1,2,3-thiadiazole-5-carbohydrazide (75423-15-3) → N-(2,3-dimethylphenyl)-2-(4-methyl-1,2,3-thiadiazole-5-carbonyl)hydrazinecarboxamide

Guidance literature:

In acetonitrile; at 90 ℃; for 0.0333333h; under 10343.2 Torr; Microwave irradiation; Green chemistry;

DOI:10.3184/174751915X14326308763971

upstream raw materials:

bis(trichloromethyl) carbonate

2,3-Dimethylaniline

Downstream raw materials:

1-(2,3-Dimethyl-phenyl)-3-(1-methyl-1-p-tolyl-ethyl)-urea

1-(2,3-Dimethyl-phenyl)-3-(1-methyl-1-o-tolyl-ethyl)-urea

1-(2,3-Dimethyl-phenyl)-3-(1-methyl-1-m-tolyl-ethyl)-urea

C₂₁H₂₅N₃O₄

Refernces

• 1、 Yang, Ling-Ling,Li, Guo-Bo,Ma, Shuang,Zou, Chan,Zhou, Shu,Sun, Qi-Zheng,Cheng, Chuan,Chen, Xin,Wang, Li-Jiao,Feng, Shan,Li, Lin-Li,Yang, Sheng-Yong. "Structure-activity relationship studies of pyrazolo[3,4-d]pyrimidine derivatives leading to the discovery of a novel multikinase inhibitor that potently inhibits FLT3 and VEGFR2 and evaluation of its activity against acute myeloid leukemia in vitro and in vivo". supporting information. p. 1641 - 1655. Retrieved 2013/04/10.
• 2、 Usharani,Bhujanga Rao,Reddy,Dubey. "Synthesis of aryl urea derivatives from aryl amines and aryl isocyanates". experimental part. p. 1802 - 1806. Retrieved 2011/12/22.