2,5-Dichlorobenzoic acid - ≥97% , CAS No.50-79-3

CAS: 50-79-3 Cat. No.: D100773 Molecular Weight: 191.01 Beilstein Registry Number: 973353 EC Number: 200-065-7

GRADE & PURITY ≥97%

Synonyms

DTXCID504978 | SCHEMBL224469 | DICHLOROBENZOIC ACID, 2,5- | AI3-33415 | AM20050122 | NSC41889 | NSC-41889 | D0338 | NCGC00091859-03 | 2,5-dichloro benzoic acid | CHEBI:132298 | NSC 41889 | 2,5-Dichlorobenzoic acid, PESTANAL(R), analytical standard | W-105

Storage

Room temperature

Shipped In

Normal

Overview

2,5-Dichlorobenzoic acid is converted to 4-chlorocatechol by Pseudomonas sp. CPE2 strain 2,5-Dichlorobenzoic acid was used as calibration standard to investigate the gas-phase OH reaction products of biphenyl, monochlorobiphenyl and dichlorophenyl；

Specifications

Synonyms

DTXCID504978 | SCHEMBL224469 | DICHLOROBENZOIC ACID, 2, 5- | AI3-33415 | AM20050122 | NSC41889 | NSC-41889 | D0338 | NCGC00091859-03 | 2, 5-dichloro benzoic acid | CHEBI:132298 | NSC 41889 | 2, 5-Dichlorobenzoic acid, PESTANAL(R), analytical standard | W-105

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488179933
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179933
• Canonical Smiles: C1=CC(=C(C=C1Cl)C(=O)O)Cl
• IUPAC Name: 2,5-dichlorobenzoic acid
• InChIKey: QVTQYSFCFOGITD-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)C(=O)O)Cl
• WGK Germany: 3
• RTECS: DG6825000
• Molecular Weight: 191.01
• Beilstein: 973353
• Reaxy-Rn: 973353
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973353&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• 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 2-halobenzoic acids Dichlorobenzenes Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - 1-carboxy-2-haloaromatic compound - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Boil Point(°C): 301°C
• Melt Point(°C): 152-157℃
• 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: 161.000
• 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. Hao-hao Ren, Dong-xia Xu, Guang-ming Yan, Gang Zhang, Xiao-jun Wang, Sheng-ru Long, Jie Yang.  (2017)  Effect of carboxylic polyphenylene sulfide on the micromechanical properties of polyphenylene sulfide/carbon fiber composites.  COMPOSITES SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.compscitech.2017.03.021]