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468517

3,5-Bis(trifluoromethyl)phenyl isothiocyanate

98%

Synonym(s):

1-Isothiocyanato-3,5-bis(trifluoromethyl)benzene

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About This Item

Linear Formula:
(CF3)2C6H3NCS
CAS Number:
23165-29-9
Molecular Weight:
271.18
NACRES:
NA.22
PubChem Substance ID:
24870523
UNSPSC Code:
12352100
MDL number:
MFCD00040838
Assay:
98%
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Quality Level

100

assay

98%

refractive index

n20/D 1.5 (lit.)

bp

63 °C/1.5 mmHg (lit.)

density

1.485 g/mL at 25 °C (lit.)

functional group

fluoro, isothiocyanate

SMILES string

FC(F)(F)c1cc(cc(c1)C(F)(F)F)N=C=S

InChI

1S/C9H3F6NS/c10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17/h1-3H

InChI key

FXOSSGVJGGNASE-UHFFFAOYSA-N

Application

3,5-Bis(trifluoromethyl)phenyl isothiocyanate has been employed for the following studies:
  • Chemical derivatization of amino-functionalized model surfaces, amino thiolate on Au, amino siloxane on Si, and polyethylene (PE) foils and films.
  • Chemical derivatization of self assembled monolayers of ω-amino-4,4′-terphenyl substituted alkanethiols.
  • Synthesis of ethylene-linked sulfonimidoyl-containing thioureas.
  • Preparation of pyrrolidine-2-carboxylic acid-{2-[3-(3,5-bistrifluoromethylphenyl)thioureido]phenyl}-amide.

pictograms

Skull and crossbones
GHS06

signalword

Danger

Hazard Classifications

Acute Tox. 3 Oral - Eye Irrit. 2 - Skin Irrit. 2 - 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

228.2 °F - closed cup

flash_point_c

109 °C - closed cup

ppe

Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
0000415397
0000415397
0000236291
0000236292
MKCT3429

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Marcus Frings et al.
Beilstein journal of organic chemistry, 8, 1443-1451 (2012-09-29)
For the first time, chiral sulfoximine derivatives have been applied as asymmetric organocatalysts. In combination with a thiourea-type backbone the sulfonimidoyl moiety leads to organocatalysts showing good reactivity in the catalytic desymmetrization of a cyclic meso-anhydride and moderate enantioselectivity in
Highly diastereo-and enantioselective direct aldol reactions promoted by water-compatible organocatalysts bearing a pyrrolidinyl-camphor structural scaffold.
Tzeng Z-H, et al.
Tetrahedron, 65(5), 2879-2888 (2009)
Paul M Dietrich et al.
Langmuir : the ACS journal of surfaces and colloids, 26(6), 3949-3954 (2010-01-01)
Amino-terminated self-assembled monolayers on gold substrates were studied by X-ray photoelectron spectroscopy (XPS), near-edge X-ray absorption fine structure (NEXAFS) measurements, and atomic force microscopy (AFM). Two different omega-amino-4,4'-terphenyl substituted alkanethiols of the general structure H(2)N-(C(6)H(4))(3)-(CH(2))(n)-SH (ATPn) were used: 2-(4''-amino-1,1':4',1''-terphenyl-4-yl)ethane-1-thiol (n
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Global Trade Item Number

SKUGTIN
468517-1G04061837804113
468517-5G04061832358567