Methyl 2-cyanoacrylate - ≥98%, contains stabilizer , CAS No.137-05-3

CAS: 137-05-3 Cat. No.: M587088 Molecular Weight: 111.09 EC Number: 205-275-2

GRADE & PURITY ≥98%, contains stabilizer

Synonyms

BRN 1751282 | Mecrilate [INN] | Mecrilate | EC 205-275-2 | ARON alpha A | Aron alpha A (TN) | SCHEMBL15701 | DTXSID4025589 | Q209367 | FT-0693584 | methyl 2-cyanoprop-2-enoate | Methyl ester of 2-cyano-2-propenoic acid | Mecrilate (INN) | UNII-WN7979561R

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BRN 1751282 | Mecrilate [INN] | Mecrilate | EC 205-275-2 | ARON alpha A | Aron alpha A (TN) | SCHEMBL15701 | DTXSID4025589 | Q209367 | FT-0693584 | methyl 2-cyanoprop-2-enoate | Methyl ester of 2-cyano-2-propenoic acid | Mecrilate (INN) | UNII-WN7979561R

Specifications & Purity

≥98%, contains stabilizer

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C(=C)C#N
• IUPAC Name: methyl 2-cyanoprop-2-enoate
• InChIKey: MWCLLHOVUTZFKS-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3
• Isomeric SMILES: COC(=O)C(=C)C#N
• RTECS: AS7000000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 111.09
• Reaxy-Rn: 1751282
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1751282&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters
              • Level8 Cyanoacrylates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters - Enoate esters
• Direct Parent: Cyanoacrylates
• Alternative Parents: Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Cyanoacrylic acid ester - Methyl ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as cyanoacrylates. These are organonitrogen compounds containing an acrylic acid ester, which carries a nitrile group. They have the general structure ROC(=O)C(=C)C#N, where R is an organic 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

• Molecular Weight: 111.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 163.000
• 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