2-cyanocyclopropane-1-carboxylic acid - ≥97% , CAS No.56447-12-2

CAS: 56447-12-2 Cat. No.: C634126 Peso molecular: 111.1

GRADE & PURITY ≥97%

Synonyms

2-cyanocyclopropanecarboxylic acid | 56447-12-2 | 2-cyanocyclopropane-1-carboxylic acid | 2-Cyano-cyclopropanecarboxylic acid | MFCD28360894 | SCHEMBL2225872 | 2-cyanocyclopropanecarboxylicacid | PB43399 | SB12622 | SB40892 | AS-52255 | SY244876 | EN300-6

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-cyanocyclopropanecarboxylic acid | 56447-12-2 | 2-cyanocyclopropane-1-carboxylic acid | 2-Cyano-cyclopropanecarboxylic acid | MFCD28360894 | SCHEMBL2225872 | 2-cyanocyclopropanecarboxylicacid | PB43399 | SB12622 | SB40892 | AS-52255 | SY244876 | EN300-6

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C(C1C(=O)O)C#N
• IUPAC Name: 2-cyanocyclopropane-1-carboxylic acid
• InChIKey: MFCBCXRMDAOFOT-UHFFFAOYSA-N
• INCHI: 1S/C5H5NO2/c6-2-3-1-4(3)5(7)8/h3-4H,1H2,(H,7,8)
• Isómeros SMILES: C1C(C1C(=O)O)C#N
• Peso molecular: 111.1
• Reaxy-Rn: 2243465
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2243465&ln=

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
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Organic oxygen compound - Cyanide - 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. These are organic compounds containing a carboxyl group 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: 111.100 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 111.032 Da
• Monoisotopic Mass: 111.032 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 167.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1