o-Tolyl isocyanate

Base Information

• Chemical Name: o-Tolyl isocyanate
• CAS No.: 614-68-6
• Molecular Formula: C8H7 N O
• Molecular Weight: 133.15
• Hs Code.: 29299010
• European Community (EC) Number: 210-389-0
• DSSTox Substance ID: DTXSID7052286
• Nikkaji Number: J45.638A
• Wikidata: Q26840841
• Metabolomics Workbench ID: 60979
• Mol file: 614-68-6.mol

Synonyms:o-Tolyl isocyanate;614-68-6;2-Methylphenyl isocyanate;1-Isocyanato-2-methylbenzene;2-Tolyl isocyanate;Benzene, 1-isocyanato-2-methyl-;2-methylphenylisocyanate;o-Methylphenyl isocyanate;o-Toluene isocyanate;o-tolylisocyanate;Isocyanic acid, o-tolyl ester;1-isocyanato-2-methyl-benzene;2-toluene isocyanate;EINECS 210-389-0;AI3-28255;2-tolylisocyanate;o-tolyl-isocyanate;o-toluyl isocyanate;ortho-Tolylisocyanate;2-methyl phenylisocyanate;2methyl phenyl isocyanate;2-methyl phenyl isocyanate;(2-Methylphenyl) isocyanate;SCHEMBL93287;Isocyanic Acid o-Tolyl Ester;o-Tolyl isocyanate, >=99%;1-Isocyanato-2-methylbenzene #;DTXSID7052286;CHEBI:60099;VAYMIYBJLRRIFR-UHFFFAOYSA-;BBL100039;MFCD00002009;STL299674;AKOS000170052;AS-57003;LS-30392;Isocyanic acid, o-tolyl ester (7CI,8CI);FT-0612699;FT-0631937;T0320;D78369;EN300-146747;Q26840841;F2190-0555

Chemical Property of o-Tolyl isocyanate

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.689mmHg at 25°C
• Refractive Index: n20/D 1.535(lit.)
• Boiling Point: 185.7 °C at 760 mmHg
• Flash Point: 92 ºC
• PSA: 29.43000
• Density: 1.074
• LogP: 1.96230
• Sensitive.: Moisture Sensitive
• Water Solubility.: Hydrolyzes in water.
• XLogP3: 3.1
• 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:

98% ^*data from raw suppliers

o-Tolyl isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 20/21/22-36/37/38-42
• Safety Statements: 23-26-45-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=CC=C1N=C=O
• Uses: o-?Tolyl Isocyanate is a reagent used in the synthesis of beta-lactams with a 4-?alkylidene side chain attached which displays antibacterial activity.

Technology Process of o-Tolyl isocyanate

There total 24 articles about o-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: 85.0%

bis(trichloromethyl) carbonate (32315-10-9) + o-toluidine (95-53-4) → 2-tolyl isocyanate (614-68-6)

Guidance literature:

With triethylamine;

DOI:10.1080/00397911.2011.551869

Reference yield: 80.0%

bis(acetoacet-2-methylanilidato)copper(II) → 2-tolyl isocyanate (614-68-6)

Guidance literature:

at 200 - 250 ℃;

Reference yield: 45.0%

ortho-toluoyl chloride (933-88-0) → 2-tolyl isocyanate (614-68-6)

Guidance literature:

With sodium azide; In benzene; for 6h; Heating;

DOI:10.1016/0584-8539(83)80121-4

upstream raw materials:

ethyl N-(o-tolyl)carbamate

N-(2-methylphenyl)urea

isobutyl o-tolylcarbamate

o-toluene-diazonium chloride

Downstream raw materials:

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

N-cyclohexyl-N'-o-tolyl-urea

1-phenyl-4-o-tolyl semicarbazide

o-tolyl-carbamic acid-(2-diethylamino-ethyl ester)

Refernces

The design and synthesis of the high efficacy, non-peptide CCK₁ receptor agonist PD 170292

10.1016/S0960-894X(00)00198-0

The research focuses on the design and synthesis of a novel, non-peptide cholecystokinin (CCK) receptor agonist, PD 170292, which exhibits a pharmacological profile similar to the CCK analogue JMV180. The study aimed to develop a compound with high affinity and potency for the CCK receptor, potentially useful in treating obesity. The design strategy involved appending a key feature from the peptide CCK receptor selective agonist A-71623 onto a peptoid motif that selectively binds the CCK2 receptor. The synthesis of PD 170292 began with the phenethylamide derivative and involved several steps, including the use of 2-methylphenyl isocyanate, EtO2CCI, TEA, THF, "CH2N2", PhCO2Ag, TEA, TMSCH2CH2OH, HCO2H, and 2-Adoc(R)xMeTrp.O.HBTU, DIPEA, acid, DMF, and TBAF in THF. The compound was analyzed for its binding affinity and functional activity at CCK receptors, showing high nanomolar affinity for the rat pancreatic CCK receptor and behaving as a full agonist at high-affinity sites and an antagonist at low-affinity sites. Experiments included assessing its ability to stimulate amylase release from isolated rat pancreatic acini, its effect on [Ca2+] mobilization in Jurkat cells, and its antagonistic activity against CCK-8S-induced [Ca2+] accumulation. The compound demonstrated high efficacy and potency at the CCK receptor, along with a high affinity CCK2 receptor antagonist profile.

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