Diclofenac isopropyl ester - ≥95% , CAS No.66370-79-4

CAS: 66370-79-4 Cat. No.: D1258467 EC Number: 641-838-2 PubChem CID: 21136125

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)OC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl
• IUPAC Name: propan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• InChIKey: QMHUQACYEOZUBF-UHFFFAOYSA-N
• INCHI: 1S/C17H17Cl2NO2/c1-11(2)22-16(21)10-12-6-3-4-9-15(12)20-17-13(18)7-5-8-14(17)19/h3-9,11,20H,10H2,1-2H3
• Isomeric SMILES: CC(C)OC(=O)CC1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl
• PubChem CID: 21136125

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aniline and substituted anilines Primary aromatic amines Aryl chlorides Carboxylic acid esters Amino acids and derivatives Secondary amines Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - 1,3-dichlorobenzene - Aryl chloride - Aryl halide - Primary aromatic amine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary amine - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: 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: 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

Chemical and Physical Properties

• Molecular Weight: 338.200 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 337.064 Da
• Monoisotopic Mass: 337.064 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 355.000
• 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