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468517

Sigma-Aldrich

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
MDL number:
MFCD00040838
UNSPSC Code:
12352100
PubChem Substance ID:
24870523
NACRES:
NA.22

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

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

Signal Word

Danger

Hazard Statements

H301,H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

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

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.

FSL

Group 4: Flammable liquids
Type 3 petroleums
Hazardous rank III
Water insoluble liquid

JAN Code

468517-BULK:
468517-5G:
468517-VAR:
468517-1G:

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Certificates of Analysis (COA)

Lot/Batch Number
0000236292
0000236291
MKCT3429
MKCQ7667
MKCM3351

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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
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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