Ethyl (2E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate - ≥95% , CAS No.91319-50-5

CAS: 91319-50-5 Cat. No.: E1025231 Molecular Weight: 239.21 PubChem CID: 66545221

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C=CC1=C(C=CC(=C1)[N+](=O)[O-])F
• IUPAC Name: ethyl (E)-3-(2-fluoro-5-nitrophenyl)prop-2-enoate
• InChIKey: MIOPWTLOGXFJHE-ZZXKWVIFSA-N
• INCHI: 1S/C11H10FNO4/c1-2-17-11(14)6-3-8-7-9(13(15)16)4-5-10(8)12/h3-7H,2H2,1H3/b6-3+
• Isomeric SMILES: CCOC(=O)/C=C/C1=C(C=CC(=C1)[N+](=O)[O-])F
• PubChem CID: 66545221
• Molecular Weight: 239.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Nitrobenzenes Styrenes Nitroaromatic compounds Fatty acid esters Fluorobenzenes Aryl fluorides Enoate esters Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid ester - Nitrobenzene - Nitroaromatic compound - Styrene - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Enoate ester - Alpha,beta-unsaturated carboxylic ester - C-nitro compound - Carboxylic acid ester - Organic nitro compound - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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: 239.200 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 239.059 Da
• Monoisotopic Mass: 239.059 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1