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Merck
CN

476099

4-(Trifluoromethyl)phenyl isothiocyanate

97%

Synonym(s):

1-Isothiocyanato-4-(trifluoromethyl)benzene, 1-Isothiocyanato-4-trifluoromethylbenzene, p-Trifluoromethylphenyl isothiocyanate

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About This Item

Linear Formula:
CF3C6H4NCS
CAS Number:
1645-65-4
Molecular Weight:
203.18
NACRES:
NA.22
PubChem Substance ID:
24871206
UNSPSC Code:
12352100
MDL number:
MFCD00039645

Key Documents

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Product Name

4-(Trifluoromethyl)phenyl isothiocyanate, 97%

InChI

1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H

SMILES string

FC(F)(F)c1ccc(cc1)N=C=S

InChI key

DQEVDFQAYLIBRD-UHFFFAOYSA-N

assay

97%

form

solid

bp

81 °C/11 mmHg (lit.)

mp

39-43 °C (lit.)

functional group

fluoro
isothiocyanate

Quality Level

100

Related Categories

Application

4-(Trifluoromethyl)phenyl isothiocyanate may be used in the synthesis of 6-[1-amino-3-(4-trifluoromethylphenyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It may also be used in the synthesis of photoinduced electron transfer (PET) sensors.

General description

4-(Trifluoromethyl)phenyl isothiocyanate, also referred as p-trifluoromethylphenylisothiocyanate, is an isothiocyanate derivative.

pictograms

Health hazardCorrosion
GHS08,GHS05

signalword

Danger

hcodes

H314,H334

Hazard Classifications

Resp. Sens. 1 - Skin Corr. 1B

Storage Class

8A - Combustible corrosive hazardous materials

wgk

WGK 3

flash_point_f

235.4 °F - closed cup

flash_point_c

113 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKCW7399
MKCS1358
MKCS5498
MKCQ3598
MKCG5065

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Thorfinnur Gunnlaugsson et al.
The Journal of organic chemistry, 70(26), 10875-10878 (2005-12-17)
[structure: see text] The synthesis and UV-vis and NMR spectroscopic studies of thiourea-based colorimetric sensors for anions are presented. These sensors can recognize anions through hydrogen binding even in competitive pH-buffered aqueous solutions, giving rise to large color changes that
Emma B Veale et al.
Organic & biomolecular chemistry, 7(17), 3447-3454 (2009-08-14)
The thiourea based 4-amino-1,8-naphthalimide molecules 1-5 were designed as fluorescent anion sensors and their photophysical properties investigated upon recognition of biologically relevant anions such as acetate, dihydrogen phosphate and fluoride in DMSO. Synthesised in a single step from their respective

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