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476099

Sigma-Aldrich

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
MDL number:
MFCD00039645
UNSPSC Code:
12352100
PubChem Substance ID:
24871206
NACRES:
NA.22

Quality Level

100

Assay

97%

form

solid

bp

81 °C/11 mmHg (lit.)

mp

39-43 °C (lit.)

functional group

fluoro
isothiocyanate

SMILES string

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

InChI

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

InChI key

DQEVDFQAYLIBRD-UHFFFAOYSA-N

Related Categories

General description

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

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.

Pictograms

Health hazardCorrosion
GHS08,GHS05

Signal Word

Danger

Hazard Statements

H314,H334

Hazard Classifications

Resp. Sens. 1 - Skin Corr. 1B

Storage Class Code

8A - Combustible corrosive hazardous materials

WGK

WGK 3

Flash Point(F)

235.4 °F - closed cup

Flash Point(C)

113 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Listings

Regulatory Listings are mainly provided for chemical products. Only limited information can be provided here for non-chemical products. No entry means none of the components are listed. It is the user’s obligation to ensure the safe and legal use of the product.

JAN Code

476099-5G:
476099-1G:
476099-VAR:
476099-BULK:

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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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