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HomeProduct name listBenzyl isocyanate

Benzyl isocyanate

  • CAS NO.:3173-56-6
  • Empirical Formula: C8H7NO
  • Molecular Weight: 133.15
  • MDL number: MFCD00009701
  • EINECS: 221-640-9
  • SAFETY DATA SHEET (SDS)
  • Update Date: 2023-05-15 10:43:30
Benzyl isocyanate Structural

What is Benzyl isocyanate?

Chemical properties

CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID

Occurrence

benzyl isocyanate is a natural product found in Simicratea welwitschii with data available.?

The Uses of Benzyl isocyanate

Benzyl isocyanate, is used as a protected ammonia equivalent in the stereo selective ring-opening of chiral 2,3-epoxy alcohols (from Sharpless asymmetric epoxidation). The key step in the sequence involves intramolecular cyclization of the carbamate intermediate. It is also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex.

The Uses of Benzyl isocyanate

Benzyl isocyanate was used to investigate the kinetics of isocyanate derivatization reaction in a continuous flow glass microfluidics chip. It was also used in a multicomponent, stereospecific synthesis of 1,3-oxazinane-2,4-diones employing an Al-salph complex (674699).

General Description

Benzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.

Synthesis

The conversion of benzyl azide to benzyl isocyanate (Scheme 1) was selected as the model reaction and it was performed both under conventional conditions and under MW irradiation. Various solvents were compared at a number of temperatures thanks to the versatility of the SynthWave reactor, which provides multiple-sample racks. Experiments were performed at 90, 70 and 50 °C at 14.5 bar of CO2 pressure.
Synthesis of benzyl isocyanate
Scheme 1: Synthesis of benzyl isocyanate.
One-pot sequential synthesis of isocyanates and urea derivatives via a microwave-assisted Staudinger–aza-Wittig reaction

Properties of Benzyl isocyanate

Melting point: 259-261 °C(Solv: acetic acid (64-19-7))
Boiling point: 101-104 °C/33 mmHg (lit.)
Density  1.078 g/mL at 25 °C (lit.)
refractive index  n20/D 1.526(lit.)
Flash point: 113 °F
storage temp.  Inert atmosphere,2-8°C
solubility  Chloroform (Slightly), Methanol (Slightly)
form  Liquid
color  Clear colorless to faintly yellow
Water Solubility  It hydrolyzes with water.
Sensitive  Moisture Sensitive
BRN  636508
CAS DataBase Reference 3173-56-6(CAS DataBase Reference)
NIST Chemistry Reference Benzyl isocyanate(3173-56-6)

Safety information for Benzyl isocyanate

Signal word Danger
Pictogram(s)
ghs
Flame
Flammables
GHS02
ghs
Exclamation Mark
Irritant
GHS07
ghs
Health Hazard
GHS08
GHS Hazard Statements H226:Flammable liquids
H315:Skin corrosion/irritation
H317:Sensitisation, Skin
H319:Serious eye damage/eye irritation
H334:Sensitisation, respiratory
H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes P210:Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P233:Keep container tightly closed.
P240:Ground/bond container and receiving equipment.
P280:Wear protective gloves/protective clothing/eye protection/face protection.
P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
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 Benzyl isocyanate

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