Thiophene-2,5-dicarboxylic acid mono tert butylester - ≥98% , CAS No.503469-83-8

CAS: 503469-83-8 Cat. No.: T1049015 Molecular Weight: 228.27 PubChem CID: 28309104

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C1=CC=C(S1)C(=O)O
• IUPAC Name: 5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
• InChIKey: HSAOVIQXLLDARB-UHFFFAOYSA-N
• INCHI: 1S/C10H12O4S/c1-10(2,3)14-9(13)7-5-4-6(15-7)8(11)12/h4-5H,1-3H3,(H,11,12)
• Isomeric SMILES: CC(C)(C)OC(=O)C1=CC=C(S1)C(=O)O
• PubChem CID: 28309104
• Molecular Weight: 228.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Thiophene carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Thiophene carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophene carboxylic acids
• Alternative Parents: 2,5-disubstituted thiophenes Heteroaromatic compounds Carboxylic acid esters Carboxylic acids Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,5-disubstituted thiophene - Heteroaromatic compound - Carboxylic acid ester - 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 thiophene carboxylic acids. These are compounds containing a thiophene ring which bears a carboxylic acid 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: 228.270 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 228.046 Da
• Monoisotopic Mass: 228.046 Da
• Topological Polar Surface Area: 91.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• 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