5-(4-Fluorophenyl)thiophene-2-carboxylic Acid - ≥98% , CAS No.115933-30-7

CAS: 115933-30-7 Cat. No.: F156680 Molecular Weight: 222.23 EC Number: 623-948-2

GRADE & PURITY ≥98%

Synonyms

STK894638 | AB00731286-01 | DTXSID90365433 | EN300-12329 | BBL021921 | SCHEMBL422509 | 5-(4-Fluorophenyl)thiophene-2-carboxylic acid | FT-0680500 | 6H-333S | T71615 | F1073 | J-003340 | YOFXYDVYMHOXSY-UHFFFAOYSA-N | 5-(4-Fluoro-phenyl)-thiophene-2-carboxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

STK894638 | AB00731286-01 | DTXSID90365433 | EN300-12329 | BBL021921 | SCHEMBL422509 | 5-(4-Fluorophenyl)thiophene-2-carboxylic acid | FT-0680500 | 6H-333S | T71615 | F1073 | J-003340 | YOFXYDVYMHOXSY-UHFFFAOYSA-N | 5-(4-Fluoro-phenyl)-thiophene-2-carboxy

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192018
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192018
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)F
• IUPAC Name: 5-(4-fluorophenyl)thiophene-2-carboxylic acid
• InChIKey: YOFXYDVYMHOXSY-UHFFFAOYSA-N
• INCHI: 1S/C11H7FO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(S2)C(=O)O)F
• WGK Germany: 3
• Molecular Weight: 222.23
• Reaxy-Rn: 14266725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14266725&ln=

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: Fluorobenzenes 2,5-disubstituted thiophenes Aryl fluorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiophene carboxylic acid - 2,5-disubstituted thiophene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organofluoride - Organic oxide - Organohalogen 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

• Melt Point(°C): 248-254 °C
• Molecular Weight: 222.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.015 Da
• Monoisotopic Mass: 222.015 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 239.000
• 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