Methyl (4-cyano-2-nitrophenoxy)acetate , CAS No.652997-70-1

CAS: 652997-70-1 Cat. No.: M1309000 PubChem CID: 37979240

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)COC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• IUPAC Name: methyl 2-(4-cyano-2-nitrophenoxy)acetate
• InChIKey: OWHDBLCQWMITEM-UHFFFAOYSA-N
• INCHI: 1S/C10H8N2O5/c1-16-10(13)6-17-9-3-2-7(5-11)4-8(9)12(14)15/h2-4H,6H2,1H3
• Isomeric SMILES: COC(=O)COC1=C(C=C(C=C1)C#N)[N+](=O)[O-]
• Alternate CAS: 652997-70-1
• PubChem CID: 37979240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Nitrophenyl ethers Phenoxy compounds Phenol ethers Benzonitriles Nitroaromatic compounds Alkyl aryl ethers Methyl esters Organic oxoazanium compounds Nitriles Monocarboxylic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic salts Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxyacetate - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Benzonitrile - Phenol ether - Alkyl aryl ether - Methyl ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxygen compound - Carbonyl group - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 236.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 236.043 Da
• Monoisotopic Mass: 236.043 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 342.000
• 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