2-Selenophenecarboxylic acid - ≥98% , CAS No.22968-45-2

CAS: 22968-45-2 Cat. No.: S1019255 Molecular Weight: 175.050

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C[Se]C(=C1)C(=O)O
• IUPAC Name: selenophene-2-carboxylic acid
• InChIKey: WAQBFLCVNNZBQR-UHFFFAOYSA-N
• INCHI: 1S/C5H4O2Se/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
• Molecular Weight: 175.050

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Selenophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Selenophenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Selenophenes
• Alternative Parents: Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organoselenium compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Selenophene - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organoselenium compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as selenophenes. These are organic compounds containing selenophene, a five-membered monocyclic aromatic ring composed of four C atoms and one selenium atom.
• 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: 175.050 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.938 Da
• Monoisotopic Mass: 175.938 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 103.000
• 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

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