3,4-Dichloro-2-hydroxybenzoic acid - ≥97% , CAS No.14010-45-8

CAS: 14010-45-8 Cat. No.: D1034335 Summenformel: C₇H₄Cl₂O₃ Molekulargewicht: 207.010 EG-Nummer: 980-933-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Reinheit

≥97%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=C(C(=C1C(=O)O)O)Cl)Cl
• IUPAC Name: 3,4-dichloro-2-hydroxybenzoic acid
• InChIKey: YDOVRFJDZXIYMW-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,(H,11,12)
• Molekulargewicht: 207.010

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acids
          • Ebene6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Salicylic acids 3-halobenzoic acids 4-halobenzoic acids Halobenzoic acids O-chlorophenols M-chlorophenols Dichlorobenzenes Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Vinylogous acids Carboxylic acids Hydrocarbon derivatives Organic oxides Organochlorides Organooxygen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,4-dichlorobenzoic acid - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - 3-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid - 1,2-dichlorobenzene - 3-halophenol - 2-halophenol - 3-chlorophenol - 2-chlorophenol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Phenol - Aryl chloride - Aryl halide - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 207.010 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.954 Da
• Monoisotopic Mass: 205.954 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 185.000
• 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