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

CAS: 14010-45-8 Cat. No.: D1034335 Formule: C₇H₄Cl₂O₃ Poids moléculaire: 207.010 Numéro CE: 980-933-6

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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)

Poids moléculaire

207.010

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: 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
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 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