Benzyl isocyanate

Benzyl isocyanate Basic information
Product Name:Benzyl isocyanate
Synonyms:Benzene, (isocyanatomethyl)-;Isocyanatomethyl-benzene;ISOCYANIC ACID BENZYL ESTER;BENZYL ISOCYANATE;Benzyl isocyanate, 99+%;Benzyl isocyanate 98%;Benzylisocyanate,98%;1-(isocyanatomethyl)benzene
CAS:3173-56-6
MF:C8H7NO
MW:133.15
EINECS:221-640-9
Product Categories:Nitrogen Compounds;Organic Building Blocks;Isocyanates;Phenyls & Phenyl-Het;Phenyls & Phenyl-Het
Mol File:3173-56-6.mol
Benzyl isocyanate Structure
Benzyl isocyanate Chemical Properties
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.)
Fp 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 Reference3173-56-6(CAS DataBase Reference)
NIST Chemistry ReferenceBenzyl isocyanate(3173-56-6)
Safety Information
Hazard Codes Xn,T
Risk Statements 10-36/37/38-42/43-23/24/25
Safety Statements 23-26-36/37-36/37/39-16
RIDADR UN 3080 6.1/PG 2
WGK Germany 3
10-21
HazardClass 6.1
PackingGroup II
HS Code 29291090
MSDS Information
ProviderLanguage
Benzyl isocyanate English
ACROS English
SigmaAldrich English
ALFA English
Benzyl isocyanate Usage And Synthesis
Chemical PropertiesCLEAR COLOURLESS TO FAINTLY YELLOW LIQUID
Occurrencebenzyl isocyanate is a natural product found in Simicratea welwitschii with data available.?
UsesBenzyl 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.
UsesBenzyl 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 DescriptionBenzyl isocyanate inhibits the formation of benzo[a]pyrene (BP)-DNA adduct and posses chemopreventive properties.
SynthesisThe 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
Benzyl isocyanate Preparation Products And Raw materials
Preparation ProductsDYMRON-->3-Benzyl-4-oxo-3,4-dihydroimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
Isocyanatocyclohexane 2,4-DICHLOROBENZYL ISOCYANATE 3-METHYLBENZYL ISOCYANATE BENZOYL ISOCYANATE Benzyl isocyanate (+/-)-1-(4-BROMOPHENYL)ETHYL ISOCYANATE Benzyl chloride 3-ISOPROPENYL-ALPHA,ALPHA-DIMETHYLBENZYL ISOCYANATE (R)-(+)-1-Phenylethyl isocyanate 4-Methylbenzyl isocyanate 1,3-BIS(2-ISOCYANATO-2-PROPYL)BENZENE (S)-(-)-1-Phenylethyl isocyanate 1,3-Bis(isocyanatomethyl)benzene 2-METHYLBENZYL ISOCYANATE (S)-(+)-1-(1-NAPHTHYL)ETHYL ISOCYANATE 1-(1-NAPHTHYL)ETHYL ISOCYANATE (R)-(-)-1-(1-NAPHTHYL)ETHYL ISOCYANATE 4-nitrobenzoyl isocyanate

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