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Merck
CN

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

Key Documents

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Product Name

3,5-Bis(trifluoromethyl)phenyl isothiocyanate, 98%

InChI

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

SMILES string

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

InChI key

FXOSSGVJGGNASE-UHFFFAOYSA-N

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

Quality Level

100

Related Categories

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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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
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)
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
Nora Graf et al.
Analytical and bioanalytical chemistry, 396(2), 725-738 (2009-11-06)
The determination of amino groups on surfaces capable of binding biomolecules is important for the understanding and optimization of technologically relevant coupling processes. In this study, three different types of amino-functionalized model surfaces, amino thiolate on Au, amino siloxane on

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