Methyl 2-(4-cyanophenyl)-2-methylpropanoate - ≥90% , CAS No.444807-47-0

CAS: 444807-47-0 Cat. No.: M303734 Molecular Weight: 203.09

GRADE & PURITY ≥90%

Synonyms

MFCD23097041 | DTXSID801272321 | AKOS022188737 | methyl2-(4-cyanophenyl)-2-methylpropanoate | EN300-9601759 | methyl 2-(4-cyanophenyl)-2-methylpropanoate | DS-9091 | SCHEMBL5355618 | methyl 4-cyano-alpha,alpha-dimethylbenzeneacetate | O11851

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD23097041 | DTXSID801272321 | AKOS022188737 | methyl2-(4-cyanophenyl)-2-methylpropanoate | EN300-9601759 | methyl 2-(4-cyanophenyl)-2-methylpropanoate | DS-9091 | SCHEMBL5355618 | methyl 4-cyano-alpha, alpha-dimethylbenzeneacetate | O11851

Specifications & Purity

≥90%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC=C(C=C1)C#N)C(=O)OC
• IUPAC Name: methyl 2-(4-cyanophenyl)-2-methylpropanoate
• InChIKey: FFCALCDCZITJBM-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-12(2,11(14)15-3)10-6-4-9(8-13)5-7-10/h4-7H,1-3H3
• Isomeric SMILES: CC(C)(C1=CC=C(C=C1)C#N)C(=O)OC
• Molecular Weight: 203.09
• Reaxy-Rn: 11520324
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11520324&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Benzonitriles Methyl esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 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 - Cyanide - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 279.000
• 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