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189278

Sigma-Aldrich

p-Toluenesulfonyl isocyanate

96%

Synonym(s):

Tosyl isocyanate

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About This Item

Linear Formula:
CH3C6H4SO2NCO
CAS Number:
4083-64-1
Molecular Weight:
197.21
Beilstein:
391287
EC Number:
223-810-8
MDL number:
MFCD00002030
UNSPSC Code:
12352100
PubChem Substance ID:
24851374
NACRES:
NA.22

vapor pressure

1 mmHg ( 100 °C)

Assay

96%

form

liquid

refractive index

n20/D 1.534 (lit.)

bp

144 °C/10 mmHg (lit.)
275-278 °C (lit.)

density

1.291 g/mL at 25 °C (lit.)

SMILES string

Cc1ccc(cc1)S(=O)(=O)N=C=O

InChI

1S/C8H7NO3S/c1-7-2-4-8(5-3-7)13(11,12)9-6-10/h2-5H,1H3

InChI key

VLJQDHDVZJXNQL-UHFFFAOYSA-N

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General description

p-Toluenesulfonyl isocyanate undergoes palladium-catalyzed bis-allylation reaction with allylstannanes and allyl chlorides.

Application

p-Toluenesulfonyl isocyanate has been used as :
  • derivatization reagent in determination of 3-α-hydroxy tibolone in human plasma by LC-MS/MS
  • derivatization reagent in simultaneous quantitative analysis of diethylene glycol and propylene glycol in pharmaceutical products by HPLC
  • as reagent in the preparation of acetylated syn-1,2-diols, oxazolidin-2-ones, 2,3-diamino acids and N-tosylcarbonamides

Pictograms

Health hazardExclamation mark
GHS08,GHS07

Signal Word

Danger

Hazard Statements

H315,H319,H334,H335

Hazard Classifications

Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

10 - Combustible liquids

WGK

WGK 1

Flash Point(F)

294.8 °F - closed cup

Flash Point(C)

146 °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

189278-VAR:
189278-100G:
189278-500G:
189278-5G:
189278-BULK:
189278-25G:

Certificates of Analysis (COA)

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N Solin et al.
Organic letters, 3(6), 909-912 (2001-03-27)
A tandem bis-allylation of p-toluenesulfonyl isocyanate can be achieved by palladium-catalyzed three-component coupling reaction with allylstannanes and allyl chlorides. A high level of regioselectivity can be obtained by the appropriate choice of the allylic substituents. The reaction mechanism and the
Tetrahedron Letters, 34, 951-951 (1993)
Fabiana Fernandes de Santana e Silva Cardoso et al.
Biomedical chromatography : BMC, 27(11), 1457-1462 (2013-07-03)
A new method was developed for the quantitation of 3-α-hydroxy tibolone, in human plasma, after oral administration of a tablet formulation containing tibolone (2.5 mg). 3-α-Hydroxy tibolone was extracted by a liquid-liquid procedure, using cyproterone acetate as internal standard and chlorobutane
Tetrahedron Letters, 34, 1867-1867 (1993)
Tetrahedron, 47, 2263-2263 (1991)
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