2,4-Dichlorophenylacetic acid - ≥98% , CAS No.19719-28-9

CAS: 19719-28-9 Cat. No.: D113535 Molecular Weight: 205.04 Beilstein Registry Number: 1948767 EC Number: 243-248-7

GRADE & PURITY ≥98%

Synonyms

Benzeneacetic acid, 2,4-dichloro-; Acetic acid, (2,4-dichlorophenyl)- (6CI,7CI,8CI); 2,4-Dichlorobenzeneacetic acid; 2,4-Dichlorophenylacetic acid; 2-(2,4-Dichlorophenyl)acetic acid; NSC 54853 | FT-0610068 | 2-(2,4-dichlorophenyl)acetic acid | CAS-19719-2

Storage

Room temperature

Shipped In

Normal

Overview

Application

2,4-Dichlorophenylacetic acid has been used as internal standard in: determination of phenoxyalkanoic acid herbicides in blood by GC with electron-capture detection determination of 2-methyl-4-chlorophenoxyacetic acid (herbicide) in soils by GC technique

Specifications

Synonyms

Benzeneacetic acid, 2, 4-dichloro-; Acetic acid, (2, 4-dichlorophenyl)- (6CI, 7CI, 8CI); 2, 4-Dichlorobenzeneacetic acid; 2, 4-Dichlorophenylacetic acid; 2-(2, 4-Dichlorophenyl)acetic acid; NSC 54853 | FT-0610068 | 2-(2, 4-dichlorophenyl)acetic acid | CAS-19719-2

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186479
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186479
• Canonical Smiles: C1=CC(=C(C=C1Cl)Cl)CC(=O)O
• IUPAC Name: 2-(2,4-dichlorophenyl)acetic acid
• InChIKey: GXMWLJKTGBZMBH-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
• Isomeric SMILES: C1=CC(=C(C=C1Cl)Cl)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 205.04
• Beilstein: 1948767
• Reaxy-Rn: 1948767
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1948767&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Chemical and Physical Properties

• Melt Point(°C): 128-134°C
• Molecular Weight: 205.030 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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. Wu Xuewen, Jiao Tiantian, Xu Changli, Li Wei, Xiong Yan.  (2020)  Preparation of molecularly imprinted polymers for sensing of 2,4-dichlorophenoxyacetic acid residues in environmental water and mixed juice.  JOURNAL OF MATERIALS SCIENCE,  55  (16): (6848-6860).  [PMID:] [10.1007/s10853-020-04516-7]

2. Jiaqin Wang, Jun Zhu, Ling Si, Qi Du, Hongli Li, Wentao Bi, David Da Yong Chen.  (2017)  High throughput screening of phenoxy carboxylic acids with dispersive solid phase extraction followed by direct analysis in real time mass spectrometry.  ANALYTICA CHIMICA ACTA,      [PMID:29137704] [10.1016/j.aca.2017.10.007]

3. Fengping Liu, Aiming Zhong, Qin Xu, Hongen Cao, Xiaoya Hu.  (2016)  Inhibition of 2,4-Dichlorophenoxyacetic Acid to Catalase Immobilized on Hierarchical Porous Calcium Phosphate: Kinetic Aspect and Electrochemical Biosensor Construction.  Journal of Physical Chemistry C,      [PMID:] [10.1021/acs.jpcc.5b12559]