2-Hydroxy-2',3,5-trichlorobenzophenone - ≥95% , CAS No.99585-49-6

CAS: 99585-49-6 Cat. No.: H996837 Molecular Weight: 301.5 EC Number: 620-729-3 PubChem CID: 2736615

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl
• IUPAC Name: (2-chlorophenyl)-(3,5-dichloro-2-hydroxyphenyl)methanone
• InChIKey: NULXTAYCMKNTDL-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl3O2/c14-7-5-9(13(18)11(16)6-7)12(17)8-3-1-2-4-10(8)15/h1-6,18H
• Isomeric SMILES: C1=CC=C(C(=C1)C(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl
• PubChem CID: 2736615
• Molecular Weight: 301.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones P-chlorophenols O-chlorophenols Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - 1,3-dichlorobenzene - 4-halophenol - 2-halophenol - 2-chlorophenol - 4-chlorophenol - Aryl ketone - Halobenzene - Chlorobenzene - Phenol - Aryl halide - Aryl chloride - Vinylogous halide - Vinylogous acid - Ketone - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 301.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 299.951 Da
• Monoisotopic Mass: 299.951 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 311.000
• 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