3,5-Dichlorobenzoic anhydride - ≥95% , CAS No.86866-13-9

CAS: 86866-13-9 Cat. No.: D1227098 PubChem CID: 46779097

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: C1=C(C=C(C=C1Cl)Cl)C(=O)OC(=O)C2=CC(=CC(=C2)Cl)Cl
• IUPAC Name: (3,5-dichlorobenzoyl) 3,5-dichlorobenzoate
• InChIKey: ROEKRDGVDVCTMS-UHFFFAOYSA-N
• INCHI: 1S/C14H6Cl4O3/c15-9-1-7(2-10(16)5-9)13(19)21-14(20)8-3-11(17)6-12(18)4-8/h1-6H
• Isomeric SMILES: C1=C(C=C(C=C1Cl)Cl)C(=O)OC(=O)C2=CC(=CC(=C2)Cl)Cl
• Alternate CAS: 86866-13-9
• PubChem CID: 46779097

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: 3-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Carboxylic acid anhydrides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - 1,3-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid anhydride - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Chemical and Physical Properties

• Molecular Weight: 364.000 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 363.904 Da
• Monoisotopic Mass: 361.907 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 348.000
• 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