Allyl cyanoacetate - ≥98% , CAS No.13361-32-5

CAS: 13361-32-5 Cat. No.: A472840 Formula: C₆H₇NO₂ Molecular Weight: 125.13 EC Number: 236-423-4

GRADE & PURITY ≥98%

Synonyms

ACETIC ACID, CYANO-, ALLYL ESTER|ALLYLCYANOACETATE|Acetic acid, cyano-, 2-propenyl ester|prop-2-enyl 2-cyanoacetate|allyl 2-cyanoacetate|Cyanoacetic Acid Allyl Ester|Cyanoacetic acid, allyl ester|cyanoacetic acid allylester|Acetic acid, 2-cyano-, 2-propen-1-yl ester|Allyl cyanoacetate

Storage

Room temperature

Specifications

Synonyms

ACETIC ACID, CYANO-, ALLYL ESTER | ALLYLCYANOACETATE | Acetic acid, cyano-, 2-propenyl ester | prop-2-enyl 2-cyanoacetate | allyl 2-cyanoacetate | Cyanoacetic Acid Allyl Ester | Cyanoacetic acid, allyl ester | cyanoacetic acid allylester | Acetic acid, 2-cyano-, 2-propen-1-yl ester | Allyl cyanoacetate

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

Pubchem Sid

528772771

Canonical Smiles

C=CCOC(=O)CC#N

IUPAC Name

prop-2-enyl 2-cyanoacetate

InChIKey

WXKCRCGKCOKJEF-UHFFFAOYSA-N

INCHI

1S/C6H7NO2/c1-2-5-9-6(8)3-4-7/h2H,1,3,5H2

Isomeric SMILES

C=CCOC(=O)CC#N

WGK Germany

3

RTECS

AG3690000

Molecular Weight

125.13

Reaxy-Rn

1905818

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905818&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

• Refractive Index: 1.44
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 101°C/10mmHg(lit.)
• Molecular Weight: 125.130 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 125.048 Da
• Monoisotopic Mass: 125.048 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 154.000
• 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