ethyl 2-cyanocyclopropane-1-carboxylate - ≥97% , CAS No.56447-11-1

CAS: 56447-11-1 Cat. No.: E176805 Molecular Weight: 139.1519 EC Number: 183-242-0

GRADE & PURITY ≥97%

Synonyms

ethyl 2-cyanocyclopropane-1-carboxylate|56447-11-1|ethyl 2-cyanocyclopropanecarboxylate|MFCD00065220|NSC145417|SCHEMBL1350658|DTXSID80301668|ABSAAQSCUQHJOC-UHFFFAOYSA-N|ethyl2-cyanocyclopropanecarboxylate|AMY35239|AKOS022177754|NSC-145417|SB12623|SB13938|

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ethyl 2-cyanocyclopropane-1-carboxylate | 56447-11-1 | ethyl 2-cyanocyclopropanecarboxylate | MFCD00065220 | NSC145417 | SCHEMBL1350658 | DTXSID80301668 | ABSAAQSCUQHJOC-UHFFFAOYSA-N | ethyl2-cyanocyclopropanecarboxylate | AMY35239 | AKOS022177754 | NSC-145417 | SB12623 | SB13938 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1CC1C#N
• IUPAC Name: ethyl 2-cyanocyclopropane-1-carboxylate
• InChIKey: ABSAAQSCUQHJOC-UHFFFAOYSA-N
• INCHI: 1S/C7H9NO2/c1-2-10-7(9)6-3-5(6)4-8/h5-6H,2-3H2,1H3
• Isomeric SMILES: CCOC(=O)C1CC1C#N
• Molecular Weight: 139.1519
• Reaxy-Rn: 1940979
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1940979&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids and derivatives
• Alternative Parents: Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid or derivatives - 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 139.150 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 139.063 Da
• Monoisotopic Mass: 139.063 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 191.000
• 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