4-(5-Chlorothiophen-2-yl)-4-oxobutanoic acid - ≥95% , CAS No.70685-06-2

CAS: 70685-06-2 Cat. No.: C1070426 Molecular Weight: 218.65 EC Number: 675-356-9 PubChem CID: 2384324

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)Cl)C(=O)CCC(=O)O
• IUPAC Name: 4-(5-chlorothiophen-2-yl)-4-oxobutanoic acid
• InChIKey: QVRXRXKGJQLWMJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO3S/c9-7-3-2-6(13-7)5(10)1-4-8(11)12/h2-3H,1,4H2,(H,11,12)
• Isomeric SMILES: C1=C(SC(=C1)Cl)C(=O)CCC(=O)O
• PubChem CID: 2384324
• Molecular Weight: 218.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Aryl alkyl ketones 2,5-disubstituted thiophenes Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Gamma-keto acid - Aryl alkyl ketone - Aryl ketone - 2,5-disubstituted thiophene - Aryl chloride - Aryl halide - Heteroaromatic compound - Thiophene - Ketone - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 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: 218.660 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 217.98 Da
• Monoisotopic Mass: 217.98 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 219.000
• 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