2-chloroterephthalic acid - ≥97% , CAS No.1967-31-3

CAS: 1967-31-3 Cat. No.: B300124 Summenformel: C₈H₅ClO₄ Molekulargewicht: 200.57 EG-Nummer: 217-817-5

GRADE & PURITY ≥97%

Synonyms

2-chloro terephthalic acid | A880077 | DS-3512 | 2-chloro-1,4-benzenedicarboxylic acid | 2-Chloroterephthalicacid | 2-chlorobenzene-1,4-dicarboxylic acid | 2-Chloroterephthalic acid | chloroterephthalic acid | NSC 20548 | UNII-MTF36HH2GJ | 1,4-Benzenedica

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

2-chloro terephthalic acid | A880077 | DS-3512 | 2-chloro-1,4-benzenedicarboxylic acid | 2-Chloroterephthalicacid | 2-chlorobenzene-1,4-dicarboxylic acid | 2-Chloroterephthalic acid | chloroterephthalic acid | NSC 20548 | UNII-MTF36HH2GJ | 1,4-Benzenedica

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 488184976
• Kanonisches Lächeln: C1=CC(=C(C=C1C(=O)O)Cl)C(=O)O
• IUPAC Name: 2-chloroterephthalic acid
• InChIKey: ZPXGNBIFHQKREO-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
• Isomere SMILES: C1=CC(=C(C=C1C(=O)O)Cl)C(=O)O
• Molekulargewicht: 200.57
• Reaxy-Rn: 2264230
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2264230&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Phthalic acid and derivatives
          • Ebene6 P-phthalic acid and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives
• Direct Parent: P-phthalic acid and derivatives
• Alternative Parents: Halobenzoic acids 3-halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Vinylogous halides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para_phthalic_acid - Halobenzoic acid - 3-halobenzoic acid - 2-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Dicarboxylic acid or derivatives - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as p-phthalic acid and derivatives. These are compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 4.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 200.570 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 199.988 Da
• Monoisotopic Mass: 199.988 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 228.000
• 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

Referenzen

1. Jun Wang, Junxian Qin, Changqing Yang, Yun Hu.  (2023)  Effect of ligand substitution in UiO-66 metal-organic frameworks on the photocatalytic oxidation of acetaldehyde.  CHEMOSPHERE,      [PMID:37597629] [10.1016/j.chemosphere.2023.139841]

2. Zhang Tianyu, Wang Weibo, Liu Wenxian, Guo Zhengxiao, Liu Junfeng.  (2025)  Residual ligand-functionalized ultrathin Ni(OH)2 via reconstruction for high-rate HO2− electrosynthesis.  Nature Communications,  16  (1): (1-12).  [PMID:40473606] [10.1038/s41467-025-60467-0]

Häufig gestellte Fragen

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 1967-31-3, the molecular formula is C8H5ClO4, and the molecular weight is 200.57 g/mol. InChIKey ZPXGNBIFHQKREO-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.