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

CAS: 20921-96-4 Cat. No.: M182705 Formula: C₁₀H₉NO₂ Peso molecolare: 175.2 Numero 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

Sinonimi

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

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

488191891

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

Peso molecolare

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 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

Domande frequenti

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.