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Sigma-Aldrich

4-Chloro-3-(trifluoromethyl)phenyl isocyanate

98%

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Linear Formula:
ClC6H3(CF3)NCO
CAS Number:
Molecular Weight:
221.56
MDL number:
PubChem Substance ID:

Quality Level

Assay

98%

bp

86-90 °C/14 mmHg (lit.)

mp

40-42 °C (lit.)

SMILES string

FC(F)(F)c1cc(ccc1Cl)N=C=O

InChI

1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H

InChI key

NBJZEUQTGLSUOB-UHFFFAOYSA-N

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This Item
511978478245375047
bp

86-90 °C/14 mmHg (lit.)

bp

-

bp

107 °C/3 mmHg (lit.)

bp

-

mp

40-42 °C (lit.)

mp

48-51 °C (lit.)

mp

-

mp

32-33 °C (lit.)

General description

4-Chloro-3-(trifluoromethyl)phenyl isocyanate participates in an efficient methodology for the synthesis of 5-methyl-3-aryl-2-thiooxazolidin-4-ones.

Application

4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of:
  • N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea
  • [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea]
  • trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea

Signal Word

Danger

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Dam. 1 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

6.1C - Combustible, acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects

WGK

WGK 3

Flash Point(F)

210.2 °F - closed cup

Flash Point(C)

99 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Extraction and determination of the Mitins sulcofuron and flucofuron from environmental river water.
aM Hancock P.
Analyst, 123(8), 1669-1674 (1998)
Hiromi I Wettersten et al.
Cancer biology & therapy, 14(3), 278-285 (2013-01-10)
p21 is a member of the cyclin kinase inhibitor family of proteins and plays pivotal roles in cellular proliferation as well as in the regulation of apoptosis, and thus has diverse functions in diseases as varied as cancer and atherosclerosis.
Sung Hee Hwang et al.
Bioorganic & medicinal chemistry letters, 23(13), 3732-3737 (2013-06-04)
To reduce the pro-angiogenic effects of sEH inhibition, a structure-activity relationship (SAR) study was performed by incorporating structural features of the anti-angiogenic multi-kinase inhibitor sorafenib into soluble epoxide hydrolase (sEH) inhibitors. The structural modifications of this series of molecules enabled
A highly efficient methodology for 5-methyl-3-aryl-2-thiooxazolidin-4-ones using lithium perchlorate in DIPEA mediated synthesis.
Khatik GL, et al.
Journal of Heterocyclic Chemistry, 47(3), 734-734 (2010)
Sara Van Poecke et al.
Bioorganic & medicinal chemistry, 19(24), 7603-7611 (2011-11-09)
We report on Mycobacterium tuberculosis thymidine monophosphate kinase (TMPKmt) inhibitory activities of a series of new 3'- and 5'-modified thymidine analogues including α- and β-derivatives. In addition, several analogues were synthesized in which the 4-oxygen was replaced by a more

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