2，5-Dichloro-2-(methylamino)benzophenone - ≥95% , CAS No.5621-86-3

CAS: 5621-86-3 Cat. No.: D693742 Molecular Weight: 280.1 EC Number: 227-050-8 PubChem CID: 21833

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl
• IUPAC Name: [5-chloro-2-(methylamino)phenyl]-(2-chlorophenyl)methanone
• InChIKey: DQYHYPVCQHTLRO-UHFFFAOYSA-N
• INCHI: 1S/C14H11Cl2NO/c1-17-13-7-6-9(15)8-11(13)14(18)10-4-2-3-5-12(10)16/h2-8,17H,1H3
• Isomeric SMILES: CNC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CC=C2Cl
• PubChem CID: 21833
• Molecular Weight: 280.1

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 Phenylalkylamines Benzoyl derivatives Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous amides Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Vinylogous amide - Vinylogous halide - Ketone - Secondary amine - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organopnictogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - 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: 280.100 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 279.022 Da
• Monoisotopic Mass: 279.022 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 298.000
• 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