methyl 4-cyanobicyclo[2.2.2]octane-1-carboxylate - ≥97% , CAS No.54202-05-0

CAS: 54202-05-0 Cat. No.: M634075 Peso molecular: 193.24 Número EC: 189-466-5 PubChem CID: 59462572

GRADE & PURITY ≥97%

Synonyms

DS-6147 | EN300-7378963 | Methyl4-cyanobicyclo[2.2.2]octane-1-carboxylate | MFCD23701712 | DTXSID70732124 | A917975 | A1-01473 | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-, methyl ester | Z1618039112 | AMY19202 | Methyl 4-cyanobicyclo[2.2.2]octane-1

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DS-6147 | EN300-7378963 | Methyl4-cyanobicyclo[2.2.2]octane-1-carboxylate | MFCD23701712 | DTXSID70732124 | A917975 | A1-01473 | Bicyclo[2.2.2]octane-1-carboxylic acid, 4-cyano-, methyl ester | Z1618039112 | AMY19202 | Methyl 4-cyanobicyclo[2.2.2]octane-1

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C12CCC(CC1)(CC2)C#N
• IUPAC Name: methyl 4-cyanobicyclo[2.2.2]octane-1-carboxylate
• InChIKey: UTSHTDGCQQHAPB-UHFFFAOYSA-N
• INCHI: 1S/C11H15NO2/c1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11/h2-7H2,1H3
• Isómeros SMILES: COC(=O)C12CCC(CC1)(CC2)C#N
• CAS alternativo: 54202-05-0
• PubChem CID: 59462572
• Peso molecular: 193.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Methyl ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

• Peso molecular: 193.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 288.000
• 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