Allyl Cyanoacetate - ≥97%(GC) , CAS No.13361-32-5

CAS: 13361-32-5 Cat. No.: A151102 Fórmula: C₆H₇NO₂ Peso molecular: 125.13 Número EC: 236-423-4

GRADE & PURITY ≥97%(GC)

Synonyms

BRN 1905818 | UNII-6A64N945D8 | FT-0636877 | ACETIC ACID, CYANO-, ALLYL ESTER | J-006417 | EINECS 236-423-4 | ALLYLCYANOACETATE | Acetic acid, cyano-, 2-propenyl ester | prop-2-enyl 2-cyanoacetate | Z56896765 | D74895 | Allyl cyanoacetate, Lonza quality,

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

BRN 1905818 | UNII-6A64N945D8 | FT-0636877 | ACETIC ACID, CYANO-, ALLYL ESTER | J-006417 | EINECS 236-423-4 | ALLYLCYANOACETATE | Acetic acid, cyano-, 2-propenyl ester | prop-2-enyl 2-cyanoacetate | Z56896765 | D74895 | Allyl cyanoacetate, Lonza quality,

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

Pubchem Sid

488182990

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182990

Sonrisas canónicas

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

Isómeros SMILES

C=CCOC(=O)CC#N

WGK Alemania

3

RTECS

AG3690000

Peso molecular

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
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Índice de refracción: 1.44
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de ebullición (°C): 101°C/10mmHg(lit.)
• Peso molecular: 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