Ethyl Cyanoethylphenylacetate - ≥98% , CAS No.718-71-8

CAS: 718-71-8 Cat. No.: E345355 分子式: C₁₃H₁₅NO₂ 分子量: 217.27 EC番号: 700-275-3

GRADE & PURITY ≥98%

Synonyms

ethyl 2-cyano-2-phenylbutanoate | Ethyl 2-Phenyl-2-Cyanobutylate | ETHYL CYANOETHYLPHENYLACETATE | VCJAUIYSQAXNGB-UHFFFAOYSA-N | SCHEMBL9214363 | DS-18350 | Ethylphenylcyano-acetic acid ethyl ester | Ethyl-2-phenyl-2-cyanobutylate | J-522816 | NCIOpen2_00

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

ethyl 2-cyano-2-phenylbutanoate | Ethyl 2-Phenyl-2-Cyanobutylate | ETHYL CYANOETHYLPHENYLACETATE | VCJAUIYSQAXNGB-UHFFFAOYSA-N | SCHEMBL9214363 | DS-18350 | Ethylphenylcyano-acetic acid ethyl ester | Ethyl-2-phenyl-2-cyanobutylate | J-522816 | NCIOpen2_00

仕様と純度

≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

• パブケム・シド: 504758104
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504758104
• カノニカル・スマイル: CCC(C#N)(C1=CC=CC=C1)C(=O)OCC
• IUPAC Name: ethyl 2-cyano-2-phenylbutanoate
• InChIKey: VCJAUIYSQAXNGB-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
• 異性体SMILES: CCC(C#N)(C1=CC=CC=C1)C(=O)OCC
• 分子量: 217.27
• Reaxy-Rn: 6274709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6274709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fatty acid esters Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

化学的性質と物理的性質

• 溶解度: Soluble in Chloroform, Dichloromethane, Ether, Ethyl Acetate and Methanol
• 分子量: 217.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 718-71-8, the molecular formula is C13H15NO2, and the molecular weight is 217.27 g/mol. InChIKey VCJAUIYSQAXNGB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.