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3,5-Dichlorobenzoic acid - analytical standard, high purity , CAS No.51-36-5
Basic Description
Synonyms
3,5-DICHLOROBENZOIC ACID | 51-36-5 | Benzoic acid, 3,5-dichloro- | 3,5-Dichloro-benzoic acid | 7BAA7R70GN | CHEMBL118280 | DTXSID4024981 | MFCD00002494 | 3,5-DichlorobenzoicAcid | EINECS 200-092-4 | UNII-7BAA7R70GN | BRN 2044776 | AI3-27555 | CCRIS 8611 | 3 5-dichlorobenzoic acid | SC
Specifications & Purity
analytical standard
Shipped In
Normal
Grade
analytical standard
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Benzoic acids
Direct Parent
Dichlorobenzoic acids
Alternative Parents
Halobenzoic acids 3-halobenzoic acids Dichlorobenzenes Benzoyl derivatives Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
3,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene 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.
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
3,5-dichlorobenzoic acid
INCHI
InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
CXKCZFDUOYMOOP-UHFFFAOYSA-N
Smiles
C1=C(C=C(C=C1Cl)Cl)C(=O)O
Isomeric SMILES
C1=C(C=C(C=C1Cl)Cl)C(=O)O
Molecular Weight
191.01
Beilstein
9344
Reaxy-Rn
2044776
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044776&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
184-187°C
Molecular Weight
191.010 g/mol
XLogP3
2.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
189.959 Da
Monoisotopic Mass
189.959 Da
Topological Polar Surface Area
37.300 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
151.000
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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