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5-(2,4-Dichlorophenyl)-2-furoic acid - 96%, high purity , CAS No.134448-46-7
Basic Description
Synonyms
AN-465/25028011 | BBL009520 | J-006538 | LYDQZIXGFBEQKT-UHFFFAOYSA-N | MFCD01860297 | SMR000151114 | KUC100886N | 5-(2,4-dichlorophenyl)furan-2-carboxylic acid | 5-(2,4-dichlorophenyl)-2-furancarboxylic acid | VS-02099 | BB 0245460 | HMS2417A18 | STK01485
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Furans
Subclass
Furoic acid and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Furoic acids
Alternative Parents
Dichlorobenzenes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1,3-dichlorobenzene - Furoic acid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Oxacycle - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as furoic acids. These are organic compounds containing a furoic acid moiety, with a structure characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-(2,4-dichlorophenyl)furan-2-carboxylic acid
INCHI
InChI=1S/C11H6Cl2O3/c12-6-1-2-7(8(13)5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)
InChIKey
LYDQZIXGFBEQKT-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1Cl)Cl)C2=CC=C(O2)C(=O)O
Isomeric SMILES
C1=CC(=C(C=C1Cl)Cl)C2=CC=C(O2)C(=O)O
WGK Germany
3
Molecular Weight
257.07
Reaxy-Rn
9197980
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9197980&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
257.070 g/mol
XLogP3
3.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
255.969 Da
Monoisotopic Mass
255.969 Da
Topological Polar Surface Area
50.400 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
272.000
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
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