2-Methoxy-3'-methylbenzophenone , CAS No.33785-70-5

CAS: 33785-70-5 Cat. No.: M1298726 Formule: C₁₅H₁₄O₂ Poids moléculaire: 226.275 PubChem CID: 12350165

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Noms et identifiants

• Sourires canoniques: CC1=CC(=CC=C1)C(=O)C2=CC=CC=C2OC
• IUPAC Name: (2-methoxyphenyl)-(3-methylphenyl)methanone
• InChIKey: RBJKYKUCZRJOEG-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2/c1-11-6-5-7-12(10-11)15(16)13-8-3-4-9-14(13)17-2/h3-10H,1-2H3
• Isomères SMILES: CC1=CC(=CC=C1)C(=O)C2=CC=CC=C2OC
• PubChem CID: 12350165
• Poids moléculaire: 226.275

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Toluenes Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Alkyl aryl ether - Toluene - Ketone - Ether - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - 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

Propriétés chimiques et physiques

• Poids moléculaire: 226.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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