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HomeProduct name listp-Toluenesulfonyl Isocyanate

p-Toluenesulfonyl Isocyanate

Synonym(s):p-Tosyl isocyanate;Tosyl isocyanate;TsNCO

  • CAS NO.:4083-64-1
  • Empirical Formula: C8H7NO3S
  • Molecular Weight: 197.21
  • MDL number: MFCD00002030
  • EINECS: 223-810-8
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2024-11-12 13:13:47
p-Toluenesulfonyl Isocyanate Structural

What is p-Toluenesulfonyl Isocyanate?

Chemical properties

clear liquid

The Uses of p-Toluenesulfonyl Isocyanate

p-Toluenesulfonyl isocyanate is a reagent used to prepare acetylated syn-1,2-diols,1 oxazolidin-2-ones,2 2,3-diamino acids,3 and N-tosylcarbonamides.4

The Uses of p-Toluenesulfonyl Isocyanate

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

Synthesis Reference(s)

Tetrahedron Letters, 35, p. 9609, 1994 DOI: 10.1016/0040-4039(94)88523-0

General Description

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

Hazard

Moderately toxic by ingestion. Low toxicity by inhalation. A mild skin and moderate eye irritant.

Synthesis

Add the organic azide (0.75 mmol), Pd(OAc)2 (5.6 mg, 5 mol%) to an oven-dried Schlenk tube (10 mL). Purge the tube and backfill with CO (three cycles) from a balloon. Inject anhydrous MeCN (3.0 mL) into the tube. Stir at 80??C for 4 h under CO atmosphere (balloon). Concentrate the mixture under reduced pressure. Purify the residue by column chromatography (petroleum ether/EtOAc 3:1.-.1:1).
Synthesis_4083-64-1

Properties of p-Toluenesulfonyl Isocyanate

Melting point: 5°C
Boiling point: 144 °C10 mm Hg(lit.)
Density  1.291 g/mL at 25 °C(lit.)
vapor pressure  1 mm Hg ( 100 °C)
refractive index  n20/D 1.534(lit.)
Flash point: >230 °F
storage temp.  under inert gas (nitrogen or Argon) at 2-8°C
form  Liquid
color  Clear colorless to yellow
Specific Gravity 1.291.291
Odor acrid odor
Water Solubility  reacts
Sensitive  Moisture Sensitive
BRN  391287
CAS DataBase Reference 4083-64-1(CAS DataBase Reference)
NIST Chemistry Reference 4-Methylbenzenesulfonyl isocyanate(4083-64-1)
EPA Substance Registry System Benzenesulfonyl isocyanate, 4-methyl- (4083-64-1)

Safety information for p-Toluenesulfonyl Isocyanate

Signal word Danger
Pictogram(s)
ghs
Exclamation Mark
Irritant
GHS07
ghs
Health Hazard
GHS08
GHS Hazard Statements H315:Skin corrosion/irritation
H319:Serious eye damage/eye irritation
H334:Sensitisation, respiratory
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P261:Avoid breathing dust/fume/gas/mist/vapours/spray.
P264:Wash hands thoroughly after handling.
P264:Wash skin thouroughly after handling.
P271:Use only outdoors or in a well-ventilated area.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352:IF ON SKIN: wash with plenty of soap and water.
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for p-Toluenesulfonyl Isocyanate

InChIKey VLJQDHDVZJXNQL-UHFFFAOYSA-N

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