4,5-Dichlorothiophene-2-carboxylic acid - ≥98% , CAS No.31166-29-7

CAS: 31166-29-7 Cat. No.: D192659 Molecular Weight: 197.04 EC Number: 695-066-6

GRADE & PURITY ≥98%

Synonyms

SY067270 | 2-Thiophenecarboxylic acid, 4,5-dichloro- | 4,5-dichloro-2-thiophenecarboxylic acid | MFCD07366674 | DS-16916 | AKOS000278207 | DTXSID50308220 | EN300-139090 | Z1198171936 | NSC202727 | NSC-202727 | JDBAYLWBVQVMTD-UHFFFAOYSA-N | 4,5-dichloro-th

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY067270 | 2-Thiophenecarboxylic acid, 4, 5-dichloro- | 4, 5-dichloro-2-thiophenecarboxylic acid | MFCD07366674 | DS-16916 | AKOS000278207 | DTXSID50308220 | EN300-139090 | Z1198171936 | NSC202727 | NSC-202727 | JDBAYLWBVQVMTD-UHFFFAOYSA-N | 4, 5-dichloro-th

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189410
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189410
• Canonical Smiles: C1=C(SC(=C1Cl)Cl)C(=O)O
• IUPAC Name: 4,5-dichlorothiophene-2-carboxylic acid
• InChIKey: JDBAYLWBVQVMTD-UHFFFAOYSA-N
• INCHI: 1S/C5H2Cl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
• Isomeric SMILES: C1=C(SC(=C1Cl)Cl)C(=O)O
• Molecular Weight: 197.04
• Reaxy-Rn: 128158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=128158&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: 2,3,5-trisubstituted thiophenes Aryl chlorides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid - Aryl halide - Aryl chloride - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - 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

Associated Targets(Human)

DAO Tchem D-amino-acid oxidase (1 Activities)

Discover Target: DAO

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 197.040 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 195.915 Da
• Monoisotopic Mass: 195.915 Da
• Topological Polar Surface Area: 65.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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

References

1. Pengyi Guo, Yu-e Shi, Song Shen, Chengyan Zhou, Jingjing Jiang, Zhenguang Wang.  (2024)  Achieving Efficient Room-Temperature Phosphorescence in the Host–Guest System through Covalent-Bond-Strengthened Hydrogen Bonding.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.4c00285]

2. Chenglong Ji, Yuncai Gao, Yulu Wang, Ran Li, Yu-e Shi, Zhenguang Wang, Yongqing Zhai.  (2024)  Regulating Room-Temperature Phosphorescence of Organic Luminophores Through Stepwise Stabilization by Coordination and In-Situ Precipitation Reaction.  CHEMISTRY-A EUROPEAN JOURNAL,      [PMID:39567256] [10.1002/chem.202403829]