Benzyl isocyanate, 98%, Thermo Scientific Chemicals

Description

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.

This Thermo Scientific Chemicals brand product was originally part of the Alfa Aesar product portfolio. Some documentation and label information may refer to the legacy brand. The original Alfa Aesar product / item code or SKU reference has not changed as a part of the brand transition to Thermo Scientific Chemicals.

Applications
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.

Solubility
It hydrolyzes with water.

Notes
Moisture& heat Sensitive. Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Keep away from alcohols, amines.

Specifications

Chemical Identifiers

• CAS: 3173-56-6
• Molecular Formula: C8H7NO
• Molecular Weight (g/mol): 133.15
• MDL Number: MFCD00009701
• InChI Key: YDNLNVZZTACNJX-UHFFFAOYSA-N
• Synonym: benzyl isocyanate, isocyanatomethyl benzene, benzylisocyanate, isocyanic acid benzyl ester, benzene, isocyanatomethyl, 1-isocyanatomethyl benzene, phenylmethyl isocyanate, unii-8i2li357gq, phenylmethanisocyanate
• PubChem CID: 76639
• IUPAC Name: isocyanatomethylbenzene
• SMILES: O=C=NCC1=CC=CC=C1

• Density: 1.078
• Boiling Point: 53°C to 54°C (0.8 mmHg)
• Flash Point: 43°C (109°F)
• Odor: Pungent
• Refractive Index: 1.525
• Linear Formula: C₆H₅CH₂NCO
• Quantity: 25 g
• UN Number: UN3080
• Beilstein: 636508
• Sensitivity: Moisture sensitive
• Solubility Information: It hydrolyzes with water.
• Formula Weight: 133.15
• Percent Purity: 98%
• Chemical Name or Material: Benzyl isocyanate

Safety and Handling

Hazard Category	H226-H301+H311+H331-H315-H317-H319-H334-H335
Hazard Statement	GHS H Statement H301-H330-H334-H226-H315-H319-H335 Toxic if swallowed. Fatal if inhaled. May cause allergy or asthma symptoms or breathing difficulties if inhaled. Flammable liquid and vapor. Causes skin irritation. Causes serious eye irritation. May cause respiratory irritation.
Precautionary Statement	P210-P233-P235-P240-P241-P242-P243-P261-P264b-P270-P271-P272-P280-P285-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P311-P312-P330-P333+P313-P363-P370+P378q-P501c
DOTInformation	Transport Hazard Class: 6.1; Packing Group: II; Proper Shipping Name: ISOCYANATES, TOXIC, FLAMMABLE, N.O.S.
EINECSNumber	221-640-9
TSCA	No
Recommended Storage	Keep cold

SDS

RUO – Research Use Only