3'-Hydroxydiclofenac - ≥95% , CAS No.69002-85-3

CAS: 69002-85-3 Cat. No.: H1328391 Summenformel: C₁₄H₁₁Cl₂NO₃ Molekulargewicht: 312.15 PubChem CID: 112230

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)O)Cl

IUPAC Name

2-[2-(2,6-dichloro-3-hydroxyanilino)phenyl]acetic acid

InChIKey

HYPJZSYXUWYJDG-UHFFFAOYSA-N

INCHI

1S/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)

Isomere SMILES

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC(=C2Cl)O)Cl

PubChem CID

112230

Molekulargewicht

312.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Ebene5 Chlorobenzenes
          • Ebene6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: m-Aminophenols P-chlorophenols O-chlorophenols Aniline and substituted anilines 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Amino acids Secondary amines Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-chlorophenol - 2-halophenol - 4-halophenol - 1,3-dichlorobenzene - 4-chlorophenol - Aniline or substituted anilines - Aminophenol - M-aminophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl chloride - Amino acid - Amino acid or derivatives - Carboxylic acid - Secondary amine - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: monocarboxylic acid - phenols - secondary amino compound - dichlorobenzene

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: 312.100 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 311.012 Da
• Monoisotopic Mass: 311.012 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 342.000
• 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