4,5-Dichlorophthalic Acid - ≥95% , CAS No.56962-08-4

CAS: 56962-08-4 Cat. No.: D154701 Molecular Weight: 235.02 EC Number: 260-478-3

GRADE & PURITY ≥95%

Synonyms

FT-0617173 | 4.5-Dichlorophthalic acid | 4,5-Dichlorophthalic acid, 99% | D71232 | MFCD00002493 | Z57127450 | AKOS000120270 | STK724075 | SY051519 | BBL011614 | AB01333222-02 | 1,2-Benzenedicarboxylic acid, 4,5-dichloro- | NCGC00341442-01 | SCHEMBL1154451

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0617173 | 4.5-Dichlorophthalic acid | 4, 5-Dichlorophthalic acid, 99% | D71232 | MFCD00002493 | Z57127450 | AKOS000120270 | STK724075 | SY051519 | BBL011614 | AB01333222-02 | 1, 2-Benzenedicarboxylic acid, 4, 5-dichloro- | NCGC00341442-01 | SCHEMBL1154451

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488186711
• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)C(=O)O)C(=O)O
• IUPAC Name: 4,5-dichlorophthalic acid
• InChIKey: FDOQKGWUMUEJLX-UHFFFAOYSA-N
• INCHI: 1S/C8H4Cl2O4/c9-5-1-3(7(11)12)4(8(13)14)2-6(5)10/h1-2H,(H,11,12)(H,13,14)
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)C(=O)O)C(=O)O
• Molecular Weight: 235.02
• Reaxy-Rn: 1877706
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1877706&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 4-halobenzoic acids 3-halobenzoic acids Dichlorobenzenes Benzoyl derivatives Dicarboxylic acids and derivatives Aryl chlorides Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,4-dichlorobenzoic acid - Halobenzoic acid - 4-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen 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

Chemical and Physical Properties

• Molecular Weight: 235.020 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 233.949 Da
• Monoisotopic Mass: 233.949 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 230.000
• 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