5-Hydroxydicamba - ≥95% , CAS No.7600-50-2

CAS: 7600-50-2 Cat. No.: H1071111 Formule: C₈H₆Cl₂O₄ Poids moléculaire: 237.030 Numéro CE: 690-361-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: COC1=C(C=C(C(=C1C(=O)O)Cl)O)Cl
• IUPAC Name: 2,5-dichloro-3-hydroxy-6-methoxybenzoic acid
• InChIKey: XYHBJALHMANCCC-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)
• Poids moléculaire: 237.030

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 O-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: O-methoxybenzoic acids and derivatives
• Alternative Parents: Dichlorobenzoic acids 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids Hydroxybenzoic acid derivatives Methoxyphenols 4-alkoxyphenols Methoxybenzenes M-chlorophenols Phenoxy compounds 1-carboxy-2-haloaromatic compounds Dichlorobenzenes Benzoyl derivatives Anisoles O-chlorophenols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - O-methoxybenzoic acid or derivatives - Hydroxybenzoic acid - Methoxyphenol - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - 4-alkoxyphenol - Phenoxy compound - 1,4-dichlorobenzene - 1-carboxy-2-haloaromatic compound - 3-halophenol - Phenol ether - Methoxybenzene - 2-halophenol - Benzoyl - 3-chlorophenol - 2-chlorophenol - Anisole - Halobenzene - Phenol - Alkyl aryl ether - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organochloride - Organooxygen compound - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 of the benzene ring is replaced by a methoxy group.
• 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: 237.030 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 235.964 Da
• Monoisotopic Mass: 235.964 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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