Ethyl 2-nitro-4-(trifluoromethyl)phenylacetate - ≥97% , CAS No.1357626-53-9

CAS: 1357626-53-9 Cat. No.: E1316622 Molecular Weight: 277.2 PubChem CID: 20133443

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• InChIKey: IQVIOXIAPVVIGR-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3NO4/c1-2-19-10(16)5-7-3-4-8(11(12,13)14)6-9(7)15(17)18/h3-4,6H,2,5H2,1H3
• Isomeric SMILES: CCOC(=O)CC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• PubChem CID: 20133443
• Molecular Weight: 277.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organonitrogen compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic oxygen compound - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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: 277.200 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 277.056 Da
• Monoisotopic Mass: 277.056 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 340.000
• 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