4'-Bromo-3-(2-methylphenyl)propiophenone , CAS No.898789-40-7

CAS: 898789-40-7 Cat. No.: B936294 Formule: C₁₆H₁₅BrO Poids moléculaire: 303.199 PubChem CID: 24725624

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

• Sourires canoniques: CC1=CC=CC=C1CCC(=O)C2=CC=C(C=C2)Br
• IUPAC Name: 1-(4-bromophenyl)-3-(2-methylphenyl)propan-1-one
• InChIKey: JCRAJSLHLNEVED-UHFFFAOYSA-N
• INCHI: 1S/C16H15BrO/c1-12-4-2-3-5-13(12)8-11-16(18)14-6-9-15(17)10-7-14/h2-7,9-10H,8,11H2,1H3
• Isomères SMILES: CC1=CC=CC=C1CCC(=O)C2=CC=C(C=C2)Br
• PubChem CID: 24725624
• Poids moléculaire: 303.199

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: 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 Toluenes Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Retro-dihydrochalcone - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl alkyl ketone - Aryl ketone - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Benzenoid - Ketone - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 303.190 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 302.031 Da
• Monoisotopic Mass: 302.031 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 268.000
• 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