| Identification | More | [Name]
Benzyl isocyanate | [CAS]
3173-56-6 | [Synonyms]
BENZYL ISOCYANATE
ISOCYANIC ACID BENZYL ESTER
(isocyanatomethyl)-benzen
(Isocyanatomethyl)benzene
Benzene, (isocyanatomethyl)-
Isocyanatomethyl-benzene
Benzylisocyanate,98%
Benzyl isocyanate, 99+%
Benzyl isocyanate 98% | [EINECS(EC#)]
221-640-9 | [Molecular Formula]
C8H7NO | [MDL Number]
MFCD00009701 | [Molecular Weight]
133.15 | [MOL File]
3173-56-6.mol |
| Chemical Properties | Back Directory | [Appearance]
CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID | [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. ]
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 | [Detection Methods]
GC,NMR | [BRN ]
636508 | [CAS DataBase Reference]
3173-56-6(CAS DataBase Reference) | [NIST Chemistry Reference]
Benzyl isocyanate(3173-56-6) | [Storage Precautions]
Store under nitrogen;Moisture sensitive |
| Safety Data | Back Directory | [Symbol(GHS) ]
  
GHS02,GHS07,GHS08 | [Signal word ]
Danger | [Hazard statements ]
H226-H315-H317-H319-H334-H335 | [Precautionary statements ]
P210-P233-P240-P280-P303+P361+P353-P305+P351+P338 | [Hazard Codes ]
Xn,T | [Risk Statements ]
R10:Flammable.
R36/37/38:Irritating to eyes, respiratory system and skin .
R42/43:May cause sensitization by inhalation and skin contact .
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed . | [Safety Statements ]
S23:Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer) .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37:Wear suitable protective clothing and gloves .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S16:Keep away from sources of ignition-No smoking . | [RIDADR ]
UN 3080 6.1/PG 2
| [WGK Germany ]
3
| [F ]
10-21 | [HazardClass ]
6.1 | [PackingGroup ]
II | [HS Code ]
29291090 |
| Hazard Information | Back Directory | [Chemical Properties]
CLEAR COLOURLESS TO FAINTLY YELLOW LIQUID | [Occurrence]
benzyl isocyanate is a natural product found in Simicratea welwitschii with data available.? | [Uses]
antiestrogen | [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 |
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