Methyl (2-cyanophenyl)acetate - ≥98% , CAS No.20921-96-4

CAS: 20921-96-4 Cat. No.: M182705 Fórmula: C₁₀H₉NO₂ Peso molecular: 175.2 Número EC: 801-769-2

GRADE & PURITY ≥98%

Synonyms

BS-22045 | DTXSID40363742 | A815019 | FT-0693487 | (2-CYANO-PHENYL)-ACETIC ACID METHYL ESTER | SCHEMBL1558841 | METHYL(2-CYANOPHENYL)ACETATE | BCP32345 | Benzeneacetic acid, 2-cyano-, methyl ester | 2-(2-cyanophenyl)propanoate | AB11476 | Methyl 2-(2-cyan

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-22045 | DTXSID40363742 | A815019 | FT-0693487 | (2-CYANO-PHENYL)-ACETIC ACID METHYL ESTER | SCHEMBL1558841 | METHYL(2-CYANOPHENYL)ACETATE | BCP32345 | Benzeneacetic acid, 2-cyano-, methyl ester | 2-(2-cyanophenyl)propanoate | AB11476 | Methyl 2-(2-cyan

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488191891

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488191891

Sonrisas canónicas

COC(=O)CC1=CC=CC=C1C#N

IUPAC Name

methyl 2-(2-cyanophenyl)acetate

InChIKey

MBLNSABLVSWAKD-UHFFFAOYSA-N

INCHI

1S/C10H9NO2/c1-13-10(12)6-8-4-2-3-5-9(8)7-11/h2-5H,6H2,1H3

Isómeros SMILES

COC(=O)CC1=CC=CC=C1C#N

Peso molecular

175.2

Reaxy-Rn

391306

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=391306&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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: 175.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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

Preguntas frecuentes

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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 20921-96-4, the molecular formula is C10H9NO2, and the molecular weight is 175.2 g/mol. InChIKey MBLNSABLVSWAKD-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.