(E)-3-(5-(4-nitrophenyl)furan-2-yl)acrylic acid - ≥97% , CAS No.62806-39-7

CAS: 62806-39-7 Cat. No.: E1347735 Molecular Weight: 259.209 PubChem CID: 837015

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(O2)C=CC(=O)O)[N+](=O)[O-]
• IUPAC Name: (E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoic acid
• InChIKey: OGFLVOQOCHNPDE-SOFGYWHQSA-N
• INCHI: 1S/C13H9NO5/c15-13(16)8-6-11-5-7-12(19-11)9-1-3-10(4-2-9)14(17)18/h1-8H,(H,15,16)/b8-6+
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(O2)/C=C/C(=O)O)[N+](=O)[O-]
• PubChem CID: 837015
• Molecular Weight: 259.209

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Furan - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Oxacycle - Carboxylic acid - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Organic oxoazanium - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic zwitterion - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 259.209 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 259.048 Da
• Monoisotopic Mass: 259.048 Da
• Topological Polar Surface Area: 96.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 368.000
• 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