2'-Chloro-3-(3,4,5-trifluorophenyl)propiophenone , CAS No.898778-24-0

CAS: 898778-24-0 Cat. No.: C936430 분자식: C₁₅H₁₀ClF₃O 분자량: 298.69 PubChem CID: 24726627

Storage

Room temperature

Specifications

보관 조건

Room temperature

이름과 식별자

• 정식 스마일: C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C(=C2)F)F)F)Cl
• IUPAC Name: 1-(2-chlorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
• InChIKey: GSQNLALRDPNNRW-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClF3O/c16-11-4-2-1-3-10(11)14(20)6-5-9-7-12(17)15(19)13(18)8-9/h1-4,7-8H,5-6H2
• 이성체 SMILES: C1=CC=C(C(=C1)C(=O)CCC2=CC(=C(C(=C2)F)F)F)Cl
• PubChem CID: 24726627
• 분자량: 298.69

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: Retro-dihydrochalcones
• Alternative Parents: Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Vinylogous halide - Ketone - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as retro-dihydrochalcones. These are a form of normal dihydrochalcones that are structurally distinguished by the lack of oxygen functionalities at the C2'- and C6'-positions.
• 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

화학 및 물리적 특성

• 분자량: 298.680 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 298.037 Da
• Monoisotopic Mass: 298.037 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 327.000
• 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