methyl 1-cyanocyclopropane-1-carboxylate - ≥97% , CAS No.6914-73-4

CAS: 6914-73-4 Cat. No.: M678699 Peso molecular: 125.13 Número EC: 958-171-0 PubChem CID: 353030

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1(CC1)C#N
• IUPAC Name: methyl 1-cyanocyclopropane-1-carboxylate
• InChIKey: QNQYMXXUAFDGIQ-UHFFFAOYSA-N
• INCHI: 1S/C6H7NO2/c1-9-5(8)6(4-7)2-3-6/h2-3H2,1H3
• Isómeros SMILES: COC(=O)C1(CC1)C#N
• PubChem CID: 353030
• Peso molecular: 125.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Cyclopropanecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids and derivatives
• Alternative Parents: Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid or derivatives - Methyl ester - 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 homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids and derivatives. These are organic compounds containing a carboxyl group (or a derivative thereof) attached to a cyclopropane ring.
• 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

• Peso molecular: 125.130 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• 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: 184.000
• 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