4-Methylbenzyl isocyanate - ≥97% , CAS No.56651-57-1

CAS: 56651-57-1 Cat. No.: M171016 Molecular Weight: 147.17 EC Number: 626-489-6

GRADE & PURITY ≥97%

Synonyms

1-(isocyanatomethyl)-4-methylbenzene | AKOS005171698 | MFCD00673060 | BB 0254653 | 4-methylbenzylisocyanate | 4-methylbenzyl-isocyanate | GEO-01779 | LS-02809 | 1-isocyanatomethyl-4-methyl-benzene | 4-Methylbenzyl isocyanate, 97% | EN300-270980 | 4-Methyl

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

4-Methylbenzyl isocyanate, also known as p-methylbenzyl isocyanate, is an organic building block containing an isocyanate group. Its vapor pressure has been reported.

Specifications

Synonyms

1-(isocyanatomethyl)-4-methylbenzene | AKOS005171698 | MFCD00673060 | BB 0254653 | 4-methylbenzylisocyanate | 4-methylbenzyl-isocyanate | GEO-01779 | LS-02809 | 1-isocyanatomethyl-4-methyl-benzene | 4-Methylbenzyl isocyanate, 97% | EN300-270980 | 4-Methyl

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)CN=C=O
• IUPAC Name: 1-(isocyanatomethyl)-4-methylbenzene
• InChIKey: KNYDWDHLGFMGCO-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
• Isomeric SMILES: CC1=CC=C(C=C1)CN=C=O
• WGK Germany: 3
• Molecular Weight: 147.17
• Reaxy-Rn: 775106
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775106&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Refractive Index: 1.522
• Flash Point(°F): 215.6 °F
• Flash Point(°C): 102 °C
• Boil Point(°C): 55 °C/0.5 mmHg
• Molecular Weight: 147.170 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 153.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1