3-(2-Fluoro-4-nitrophenoxy)-2-thiophenecarboxylic acid - ≥97% , CAS No.337919-93-4

CAS: 337919-93-4 Cat. No.: F1016017 Molecular Weight: 283.23 PubChem CID: 2765312

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])F)OC2=C(SC=C2)C(=O)O
• IUPAC Name: 3-(2-fluoro-4-nitrophenoxy)thiophene-2-carboxylic acid
• InChIKey: GTQVOWVUQDYRNA-UHFFFAOYSA-N
• INCHI: 1S/C11H6FNO5S/c12-7-5-6(13(16)17)1-2-8(7)18-9-3-4-19-10(9)11(14)15/h1-5H,(H,14,15)
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])F)OC2=C(SC=C2)C(=O)O
• PubChem CID: 2765312
• Molecular Weight: 283.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Nitrobenzenes Thiophene carboxylic acids Phenoxy compounds Phenol ethers Nitroaromatic compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Phenol ether - Thiophene carboxylic acid - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Thiophene - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Carboxylic acid derivative - Organic oxoazanium - Carboxylic acid - Monocarboxylic acid or derivatives - Organic zwitterion - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl 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: 283.230 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 282.995 Da
• Monoisotopic Mass: 282.995 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• 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