487406

4-Methoxybenzyl isocyanate

98%

• Linear Formula: CH₃OC₆H₄CH₂NCO
• CAS Number: 56651-60-6
• Molecular Weight: 163.17
• MDL number: MFCD00673064
• UNSPSC Code: 12352100
• PubChem Substance ID: 24872270
• NACRES: NA.22

Properties

• assay: 98%
• refractive index: n20/D 1.433 (lit.)
• bp: 60-66 °C/0.6 mmHg (lit.)
• density: 1.143 g/mL at 25 °C (lit.)
• functional group: amine; isocyanate
• storage temp.: 2-8°C
• SMILES string: COc1ccc(CN=C=O)cc1
• InChI: 1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3
• InChI key: QRBHVARIMDDOOV-UHFFFAOYSA-N

Description

General description

4-Methoxybenzyl isocyanate (PMBNCO), also known as p-methoxybenzyl isocyanate, is an organic building block containing an isocyanate group. Its enthalpy of vaporization at boiling point has been reported.[1]

Application

4-Methoxybenzyl isocyanate (p-Methoxybenzyl isocyanate) may be used in the synthesis of 1-(4-methoxybenzyl)-3-{2-[(4-nitrophenyl)amino]ethyl}urea and 1-(4-methoxybenzyl)-3-{2-[(5-nitropyridin-2-yl)amino]ethyl} urea.[2]
It may be used in the multi-step synthesis of:

• diimidazodiazepine containing 5:7:5-fused heterocycle[3]
• 2-deoxy-2-ureido-D-ribo-hexulofuranosonamide[4]
• bicyclic guanidine core of batzelladine A[5]

Safety Information

• pictograms: GHS08,GHS07
• signalword: Danger
• hcodes: H302 + H312 + H332,H315,H317,H319,H334,H335
• pcodes: P261 - P264 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338
• Hazard Classifications: Acute Tox. 4 Dermal - Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Eye Irrit. 2 - Resp. Sens. 1 - Skin Irrit. 2 - Skin Sens. 1 - STOT SE 3
• target_organs: Respiratory system
• Storage Class: 6.1C - Combustible acute toxic Cat.3 / toxic compounds or compounds which causing chronic effects
• wgk_germany: WGK 3
• flash_point_f: 235.4 °F - closed cup
• flash_point_c: 113 °C - closed cup
• ppe: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter