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

CAS: 50-79-3 Cat. No.: D100773 Formula: C₇H₄Cl₂O₂ Peso molecolare: 191.01 Beilstein Registry Number: 973353 Numero EC: 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

Panoramica

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

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 488179933
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488179933
• Sorrisi canonici: 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)
• Isomeri SMILES: C1=CC(=C(C=C1Cl)C(=O)O)Cl
• WGK Germania: 3
• RTECS: DG6825000
• Peso molecolare: 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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Insoluble in water.
• Punto di ebollizione (°C): 301°C
• Punto di fusione (°C): 152-157℃
• Peso molecolare: 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

Riferimenti

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]

Domande frequenti

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 50-79-3, the molecular formula is C7H4Cl2O2, and the molecular weight is 191.01 g/mol. InChIKey QVTQYSFCFOGITD-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.