2-Furoic Acid-d3 - ≥99% , CAS No.40073-83-4

CAS: 40073-83-4 Cat. No.: F987133 Molecular Weight: 115.1 PubChem CID: 57607861

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=COC(=C1)C(=O)O
• IUPAC Name: 3,4,5-trideuteriofuran-2-carboxylic acid
• InChIKey: SMNDYUVBFMFKNZ-CBYSEHNBSA-N
• INCHI: 1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)/i1D,2D,3D
• Isomeric SMILES: [2H]C1=C(OC(=C1[2H])C(=O)O)[2H]
• PubChem CID: 57607861
• Molecular Weight: 115.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Furoic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Furoic acid and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Furoic acids
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Furoic acid - Heteroaromatic compound - Oxacycle - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon 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: 115.100 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 115.035 Da
• Monoisotopic Mass: 115.035 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.800
• Isotope Atom Count: 3
• 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