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Merck
CN

374881

4-Chloro-3-(trifluoromethyl)phenyl isocyanate

98%

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About This Item

Linear Formula:
ClC6H3(CF3)NCO
CAS Number:
327-78-6
Molecular Weight:
221.56
NACRES:
NA.22
PubChem Substance ID:
24863347
UNSPSC Code:
12352100
MDL number:
MFCD00013874
Assay:
98%

Key Documents

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Product Name

4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 98%

InChI

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

SMILES string

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

InChI key

NBJZEUQTGLSUOB-UHFFFAOYSA-N

assay

98%

bp

86-90 °C/14 mmHg (lit.)

mp

40-42 °C (lit.)

functional group

chloro
fluoro
isocyanate

Quality Level

100

Related Categories

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

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.

signalword

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

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

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
00509EJ
03916AE
18011TI
12131AR
09604CY

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aM Hancock P.
Analyst, 123(8), 1669-1674 (1998)
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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