m-Tolyl isocyanate

Base Information

• Chemical Name: m-Tolyl isocyanate
• CAS No.: 621-29-4
• Molecular Formula: C8H7NO
• Molecular Weight: 133.15
• Hs Code.: 2929.10
• European Community (EC) Number: 210-676-0
• UNII: QR6QV3EC23
• DSSTox Substance ID: DTXSID9060732
• Nikkaji Number: J45.637C
• Mol file: 621-29-4.mol

Synonyms:m-Tolyl isocyanate;621-29-4;1-Isocyanato-3-methylbenzene;Meta-Tolyl Isocyanate;Benzene, 1-isocyanato-3-methyl-;3-Methylphenyl isocyanate;m-Tolylisocyanate;m-Isocyanatotoluene;3-Tolyl isocyanate;m-Methylphenyl isocyanate;3-methylphenylisocyanate;1-isocyanato-3-methyl-benzene;QR6QV3EC23;Isocyanic Acid m-Tolyl Ester;EINECS 210-676-0;MFCD00002021;AI3-28254;EC 210-676-0;3-tolylisocyanate;M-METHYL PHENYL ISOCYANATE;m-toluyl isocyanate;3-methylphenyl-isocyanate;5-methylphenyl isocyanate;3-methyl phenyl isocyanate;m-Tolyl isocyanate, 99%;UNII-QR6QV3EC23;SCHEMBL59246;Isocyanic acid, m-tolyl ester;1-isocya-nato-3-methylbenzene;1-isocyanato-3-methyl benzene;1-isocyanato-3-methylben-zene;1-Isocyanato-3-methylbenzene #;DTXSID9060732;CPPGZWWUPFWALU-UHFFFAOYSA-;AMY23359;STL299673;AKOS000120748;AS-13514;LS-191086;A8593;FT-0629019;T0721;EN300-20949;E78228;W-105047

Chemical Property of m-Tolyl isocyanate

Chemical Property:

• Appearance/Colour: Clear colorless to pale yellow liquid
• Vapor Pressure: 0.383mmHg at 25°C
• Melting Point: 195 - 198ºC
• Refractive Index: 1.5305
• Boiling Point: 197.2 °C at 760 mmHg
• Flash Point: 66.8 °C
• PSA: 29.43000
• Density: 0.99 g/cm³
• LogP: 1.96230
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: 10g/L at 20℃
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.052763847
• Heavy Atom Count: 10
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

m-Tolyl isocyanate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)N=C=O
• Uses: m-Tolyl isocyanate was used as reagent during the synthesis of C5-cyclohexyl analog of the cholecystokinin type-B receptor antagonist L-365,260.

Technology Process of m-Tolyl isocyanate

There total 18 articles about m-Tolyl 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: 94.0%

3-amino-1,3-dihydro-5-(2,6-dimethoxy-4-methylphenyl)-1-methyl-1,4-benzodiazepin-2-one → 1,3-dihydro-5-(2,6-dimethoxy-4-methylphenyl)-1-methyl-3-(3-methylphenylureido)-1,4-benzodiazepin-2-one + 3-tolyl isocyanate (621-29-4)

Guidance literature:

Reference yield: 94.0%

→ 1,3-dihydro-1-methyl-3-(3-methylphenylureido)-5-(2,4,6-trimethoxyphenyl)-1,4-benzodiazepin-2-one + 3-tolyl isocyanate (621-29-4)

Guidance literature:

Reference yield: 75.0%

bis(trichloromethyl) carbonate (32315-10-9) + 1-amino-3-methylbenzene (108-44-1) → 3-tolyl isocyanate (621-29-4)

Guidance literature:

With triethylamine; In toluene; for 7h; Reflux; Cooling with ice;

upstream raw materials:

phosgene

N,N'-di(m-tolyl)urea

3-methylphenylurea

benzyl m-tolylcarbamate

Downstream raw materials:

5-m-tolylcarbamoyloxy-benzo[1,3]dioxole

m-tolyl-peroxycarbamic acid tert-butyl ester

N-formyl-N-methyl-N'-m-tolyl-urea

N,N'-di(m-tolyl)urea

Refernces

• 1、 Ruan, Banfeng,Zhang, Yuezhou,Tadesse, Solomon,Preston, Sarah,Taki, Aya C.,Jabbar, Abdul,Hofmann, Andreas,Jiao, Yaqing,Garcia-Bustos, Jose,Harjani, Jitendra,Le, Thuy Giang,Varghese, Swapna,Teguh, Silvia,Xie, Yiyue,Odiba, Jephthah,Hu, Min,Gasser, Robin B.,Baell, Jonathan. "Synthesis and structure-activity relationship study of pyrrolidine-oxadiazoles as anthelmintics against Haemonchus contortus". supporting information. . Retrieved 2020/02/04.
• 2、 Shi, Zhi-Hao,Liu, Feng-Tao,Tian, Hao-Zhong,Zhang, Yan-Min,Li, Nian-Guang,Lu, Tao. "Design, synthesis and structure-activity relationship of diaryl-ureas with novel isoxazol[3,4-b]pyridine-3-amino-structure as multi-target inhibitors against receptor tyrosine kinase". . p. 4735 - 4744. Retrieved 2018/08/21.