o-Toluenesulfonyl isocyanate

Base Information

• Chemical Name: o-Toluenesulfonyl isocyanate
• CAS No.: 32324-19-9
• Molecular Formula: C8H7 N O3 S
• Molecular Weight: 197.214
• Hs Code.: 2929109000
• European Community (EC) Number: 625-011-3
• DSSTox Substance ID: DTXSID40369840
• Nikkaji Number: J64.501J
• Mol file: 32324-19-9.mol

Synonyms:32324-19-9;2-Toluenesulfonyl isocyanate;o-Toluenesulfonyl isocyanate;2-Methylbenesulfonyl isocyanate;2-methyl-N-(oxomethylidene)benzenesulfonamide;toluenesulfonyl isocyanate;2-methylbenzenesulfonyl isocyanate;2-Methylbenesulfonylisocyanate;toluenesulfonylisocyanate;o-toluenesulfonylisocyanate;o-toluenesulphonyl isocyanate;SCHEMBL395353;2-methylphenylsulfonylisocyanate;2-methylbenzenesulfonylisocyanate;2-methylphenylsulfonyl isocyanate;DTXSID40369840;HEBTZZBBPUFAFE-UHFFFAOYSA-N;o-Toluenesulfonyl isocyanate, 95%;GEO-03973;MFCD00037045;2-methylbenzene-1-sulfonyl isocyanate;AKOS015897562;Isocyanic Acid o-Toluenesulfonyl Ester;BS-22955;FT-0639016;T3194;A821235;J-018706;2-methyl-N-(oxidanylidenemethylidene)benzenesulfonamide

Chemical Property of o-Toluenesulfonyl isocyanate

Chemical Property:

• Appearance/Colour: clear colourless to light yellow liquid
• Vapor Pressure: 0.0033mmHg at 25°C
• Refractive Index: n20/D 1.54(lit.)
• Boiling Point: 129 ºC (5 mmHg)
• Flash Point: >110 ºC
• PSA: 71.95000
• Density: 1.3
• LogP: 2.10030
• Storage Temp.: 0-6°C
• Solubility.: reacts
• Water Solubility.: reacts
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 197.01466426
• Heavy Atom Count: 13
• Complexity: 311

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Toluenesulfonyl isocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 14-20/21/22-42-36/37/38
• Safety Statements: 23-26-27-28-37/39-8-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=CC=C1S(=O)(=O)N=C=O

Technology Process of o-Toluenesulfonyl isocyanate

There total 4 articles about o-Toluenesulfonyl 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:

isocyanate de chlorosulfonyle (1189-71-5) + Dibutylbis(2-methylphenyl)stannane → 2-methylbenzenesulfonyl isocyanate (32324-19-9)

Guidance literature:

In dichloromethane; at 40 ℃; for 10h;

DOI:10.1021/jo00077a020

Reference yield:

isocyanate de chlorosulfonyle (1189-71-5) + 1-methyl-2-(trimethylstannyl)benzene (17113-82-5) → 2-methylbenzenesulfonyl isocyanate (32324-19-9)

Guidance literature:

In dichloromethane; at 20 ℃; for 15h;

Reference yield:

isocyanate de chlorosulfonyle (1189-71-5) + (2-tolyl)tributyltin (68971-87-9) → 2-methylbenzenesulfonyl isocyanate (32324-19-9)

Guidance literature:

In dichloromethane; for 15h; Ambient temperature;

DOI:10.1021/jo00077a020

upstream raw materials:

isocyanate de chlorosulfonyle

1-methyl-2-(trimethylstannyl)benzene

(2-tolyl)tributyltin

Downstream raw materials:

C₁₄H₁₅ClN₄O₃S

C₁₄H₁₅BrN₄O₃S

C₁₇H₁₇N₃O₇S

C₂₄H₂₄N₄O₉S₂

Refernces

• 1、 Arnswald, Martin,Neumann, Wilhelm P.. "Mild and Efficient Synthesis of Aromatic Sulfonamides by in situ Preparation of the Corresponding Sulfonyl Isothiocyanates". . p. 1997 - 2000. Retrieved 2007/10/02.