2,3'-Dichloro-4'-methylbenzophenone , CAS No.861307-17-7

CAS: 861307-17-7 Cat. No.: D974880 分子式: C₁₄H₁₀Cl₂O 分子量: 265.13 PubChem CID: 24723103

Storage

Room temperature

仕様

保管条件

Room temperature

名前と識別子

カノニカル・スマイル

CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2Cl)Cl

IUPAC Name

(3-chloro-4-methylphenyl)-(2-chlorophenyl)methanone

InChIKey

RWYQEMSOEFOJMP-UHFFFAOYSA-N

INCHI

1S/C14H10Cl2O/c1-9-6-7-10(8-13(9)16)14(17)11-4-2-3-5-12(11)15/h2-8H,1H3

異性体SMILES

CC1=C(C=C(C=C1)C(=O)C2=CC=CC=C2Cl)Cl

PubChem CID

24723103

分子量

265.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Benzoyl - Aryl ketone - Toluene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Ketone - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 265.100 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 264.011 Da
• Monoisotopic Mass: 264.011 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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