3-Methylbenzyl isocyanate

Base Information

Chemical Name:3-Methylbenzyl isocyanate
CAS No.:61924-25-2
Molecular Formula:C9H9NO
Molecular Weight:147.177
Hs Code.:2929109000
European Community (EC) Number:625-628-8
DSSTox Substance ID:DTXSID40369885
Mol file:61924-25-2.mol

Synonyms:3-Methylbenzyl isocyanate;61924-25-2;1-(isocyanatomethyl)-3-methylbenzene;3-Methbenzyl isocyanate;Benzene, 1-(isocyanatomethyl)-3-methyl-;MFCD00673059;m-Xylylisocyanat;SCHEMBL1023733;3-Methylbenzyl isocyanate, 98%;DTXSID40369885;JCUQBSLBFAVVOS-UHFFFAOYSA-N;1-isocyanatomethyl-3-methyl-benzene;AMY32714;GEO-01778;AKOS005257651;A8574;FT-0640794;EN300-270998;W-200461

Suppliers and Price of 3-Methylbenzyl isocyanate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

TRC
3-Methylbenzyl isocyanate
100mg
$ 65.00

Sigma-Aldrich
3-Methylbenzyl isocyanate 98%
1g
$ 102.00

Sigma-Aldrich
3-Methylbenzyl isocyanate 98%
5g
$ 252.00

American Custom Chemicals Corporation
3-METHYLBENZYL ISOCYANATE 95.00%
10G
$ 1542.85

American Custom Chemicals Corporation
3-METHYLBENZYL ISOCYANATE 95.00%
5G
$ 1042.07

American Custom Chemicals Corporation
3-METHYLBENZYL ISOCYANATE 95.00%
1G
$ 668.08

AK Scientific
3-Methylbenzyl isocyanate
5g
$ 330.00

AHH
3-Methbenzylisocyanate 98%
10g
$ 246.00

Total 32 raw suppliers

Chemical Property of 3-Methylbenzyl isocyanate

Chemical Property:

Appearance/Colour:clear colorless to yellow liquid
Vapor Pressure:0.114mmHg at 25°C
Melting Point:220.3 °C at 760 mmHg
Refractive Index:n20/D 1.523(lit.)
Boiling Point:34-36 °C0.1 mm Hg(lit.)
Flash Point:64.4 °C
PSA：29.43000
Density:0.98 g/cm³
LogP:1.83080
Storage Temp.:2-8°C
XLogP3:3.2
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:147.068413911
Heavy Atom Count:11
Complexity:161

Purity/Quality:

97% ^*data from raw suppliers

3-Methylbenzyl 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

Useful:

Canonical SMILES:CC1=CC(=CC=C1)CN=C=O

Technology Process of 3-Methylbenzyl isocyanate

There total 5 articles about 3-Methylbenzyl 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:

: 1477-55-0
1,3-di(aminomethyl)benzene

: 32315-10-9
bis(trichloromethyl) carbonate

: 3-chloromethylbenzyl isocyanate

: 3-(dichloromethyl)benzylisocyanate

: 61924-25-2
3-methylbenzyl isocyanate

: 3634-83-1,53208-23-4
m-xylylene diisocyanate

Guidance literature:: 1,3-di(aminomethyl)benzene; bis(trichloromethyl) carbonate; In 1,2-dichloro-benzene; at 120 ℃;

With palladium on activated charcoal; hydrogen; In 1,2-dichloro-benzene; at 20 ℃; for 12h;

Reference yield:

: 32315-10-9
bis(trichloromethyl) carbonate

: 100-81-2
3-methyl-benzenemethanamine

: 61924-25-2
3-methylbenzyl isocyanate

Guidance literature:: In toluene; for 4h; Reflux;
DOI:10.1016/j.bmc.2013.01.068

Reference yield:

: 621-36-3
m-methylphenylacetic acid

: 61924-25-2
3-methylbenzyl isocyanate

Guidance literature:: Multi-step reaction with 3 steps

1: oxalyl chloride, dimethylformamide / CH₂Cl₂ / 0.42 h

2: NaN₃ / acetone; H₂O / 0.5 h / 0 - 5 °C

3: CHCl₃ / 0.5 h / Heating

With sodium azide; oxalyl dichloride; N,N-dimethyl-formamide; In dichloromethane; chloroform; water; acetone;
DOI:10.1021/jm00099a003