1-(Thiophen-2-yl)cyclopropanecarboxylic acid - ≥98% , CAS No.162959-94-6

CAS: 162959-94-6 Cat. No.: T191331 Molecular Weight: 168.21 EC Number: 852-609-3 PubChem CID: 18975706

GRADE & PURITY ≥98%

Synonyms

1-thiophen-2-ylcyclopropanecarboxylic acid | 1-thiophen-2-yl-cyclopropanecarboxylic acid | A882763 | 1-(2-thienyl)cyclopropanecarboxylic acid | 1-(2-Thienyl)-cyclopropanecarboxylic acid | 1-(thiophen-2-yl)cyclopropane-1-carboxylic acid | DTXSID00597026 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-thiophen-2-ylcyclopropanecarboxylic acid | 1-thiophen-2-yl-cyclopropanecarboxylic acid | A882763 | 1-(2-thienyl)cyclopropanecarboxylic acid | 1-(2-Thienyl)-cyclopropanecarboxylic acid | 1-(thiophen-2-yl)cyclopropane-1-carboxylic acid | DTXSID00597026 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488199684
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199684
• Canonical Smiles: C1CC1(C2=CC=CS2)C(=O)O
• IUPAC Name: 1-thiophen-2-ylcyclopropane-1-carboxylic acid
• InChIKey: JZGVANXRGMMXGJ-UHFFFAOYSA-N
• INCHI: 1S/C8H8O2S/c9-7(10)8(3-4-8)6-2-1-5-11-6/h1-2,5H,3-4H2,(H,9,10)
• Isomeric SMILES: C1CC1(C2=CC=CS2)C(=O)O
• PubChem CID: 18975706
• Molecular Weight: 168.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Cyclopropanecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Cyclopropanecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclopropanecarboxylic acids
• Alternative Parents: Thiophenes Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cyclopropanecarboxylic acid - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclopropanecarboxylic acids. These are organic compounds containing a carboxyl group attached to a cyclopropane ring.
• 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: 168.210 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.025 Da
• Monoisotopic Mass: 168.025 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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