4-Cyanobenzeneacetic acid methyl ester - ≥98% , CAS No.52798-01-3

CAS: 52798-01-3 Cat. No.: M184991 Molecular Weight: 175.2 EC Number: 801-729-4

GRADE & PURITY ≥98%

Synonyms

AMY28222 | METHYL 4-CYANOPHENYLACETATE | (4-Cyano-phenyl)-acetic acid methyl ester | CL8811 | Z987351304 | (4-cyano-phenyl)-acetic acid methylester | SCHEMBL2662135 | Methyl (4-cyanophenyl)acetate;Benzeneacetic acid,4-cyano-, methyl ester;methyl 2-(4-cyan

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AMY28222 | METHYL 4-CYANOPHENYLACETATE | (4-Cyano-phenyl)-acetic acid methyl ester | CL8811 | Z987351304 | (4-cyano-phenyl)-acetic acid methylester | SCHEMBL2662135 | Methyl (4-cyanophenyl)acetate;Benzeneacetic acid, 4-cyano-, methyl ester;methyl 2-(4-cyan

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191890
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191890
• Canonical Smiles: COC(=O)CC1=CC=C(C=C1)C#N
• IUPAC Name: methyl 2-(4-cyanophenyl)acetate
• InChIKey: OHTZXQYRHDVXLJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c1-13-10(12)6-8-2-4-9(7-11)5-3-8/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)CC1=CC=C(C=C1)C#N
• Molecular Weight: 175.2
• Reaxy-Rn: 1870093
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1870093&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 175.180 g/mol
• XLogP3: 1.500
• 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: 220.000
• 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