4-(Chloromethyl)phenyl isocyanate

Base Information

Chemical Name:4-(Chloromethyl)phenyl isocyanate
CAS No.:29173-65-7
Molecular Formula:C8H6 Cl N O
Molecular Weight:167.595
Hs Code.:29291000
European Community (EC) Number:626-560-1
DSSTox Substance ID:DTXSID40369845
Nikkaji Number:J1.729.877A
Mol file:29173-65-7.mol

Synonyms:4-(Chloromethyl)phenyl isocyanate;29173-65-7;1-(chloromethyl)-4-isocyanatobenzene;4-(CHLOROMETHyl)phenylisoCYANATE;Benzene, 1-(chloromethyl)-4-isocyanato-;SCHEMBL93415;DTXSID40369845;OBYMZHLTKVXPQF-UHFFFAOYSA-N;4-(chloromethyl) phenyl isocyanate;GEO-00744;AKOS006223965;4-(Chloromethyl)phenyl isocyanate, 97%;FT-0616729;EN300-6772552;A819795;W-200284

Suppliers and Price of 4-(Chloromethyl)phenyl 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

Sigma-Aldrich
4-(Chloromethyl)phenyl isocyanate 97%
5g
$ 218.00

American Custom Chemicals Corporation
4-(CHLOROMETHYL)PHENYL ISOCYANATE 95.00%
1G
$ 639.12

AHH
4-(Chloromethyl)phenyl isocyanate 97%
100g
$ 798.00

Total 13 raw suppliers

Chemical Property of 4-(Chloromethyl)phenyl isocyanate

Chemical Property:

Vapor Pressure:0.0254mmHg at 25°C
Melting Point:32-33 °C(lit.)
Refractive Index:1.5570 (estimate)
Boiling Point:115-117°C 10mm
Flash Point:>230 °F
PSA：29.43000
Density:1.216 g/mL at 25 °C(lit.)
LogP:2.39270
Storage Temp.:2-8°C
Sensitive.:Moisture Sensitive
XLogP3:3.1
Hydrogen Bond Donor Count:0
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:167.0137915
Heavy Atom Count:11
Complexity:158

Purity/Quality:

97% ^*data from raw suppliers

4-(Chloromethyl)phenyl isocyanate 97% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:Xn
Statements: 20/21/22-36/37/38
Safety Statements: 7-26-27-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

Canonical SMILES:C1=CC(=CC=C1CCl)N=C=O
Uses 4-(Chloromethyl)phenyl isocyanate may be used in the synthesis of series of carbamate derivatives of Hoechst 33258, potential anticancer agents.

Technology Process of 4-(Chloromethyl)phenyl isocyanate

There total 4 articles about 4-(Chloromethyl)phenyl 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:

: 1260104-72-0
C₈H₆ClN₃O

: 29173-65-7
4-(chloromethyl)-phenyl isocyanate

Guidance literature:: In 1,4-dioxane; at 100 ℃; for 2h;
DOI:10.1016/j.bmcl.2012.02.029

Reference yield:

: 1642-81-5
p-(chloromethyl)benzoic acid

: 29173-65-7
4-(chloromethyl)-phenyl isocyanate

Guidance literature:: Multi-step reaction with 2 steps

1: diphenyl phosphoryl azide; triethylamine / 1,4-dioxane / 0.5 h / 20 °C

2: 1,4-dioxane / 2 h / 100 °C

With diphenyl phosphoryl azide; triethylamine; In 1,4-dioxane; 2: Curtius rearrangement;
DOI:10.1016/j.bmcl.2012.02.029