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
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.
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 | n |
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) |
Flame Flammables GHS02 Exclamation Mark Irritant GHS07 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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