3,4-Dimethoxy-4'-iodobenzophenone - ≥95% , CAS No.116413-00-4

CAS: 116413-00-4 Cat. No.: D1014520 Fórmula: C₁₅H₁₃IO₃ Peso molecular: 368.17 PubChem CID: 1529290

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

• Sorrisos canónicos: COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)I)OC
• IUPAC Name: (3,4-dimethoxyphenyl)-(4-iodophenyl)methanone
• InChIKey: OPYVYWFVQPDCMH-UHFFFAOYSA-N
• INCHI: 1S/C15H13IO3/c1-18-13-8-5-11(9-14(13)19-2)15(17)10-3-6-12(16)7-4-10/h3-9H,1-2H3
• SMILES isoméricas: COC1=C(C=C(C=C1)C(=O)C2=CC=C(C=C2)I)OC
• PubChem CID: 1529290
• Peso molecular: 368.17

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 Dimethoxybenzenes Phenoxy compounds Benzoyl derivatives Anisoles Iodobenzenes Alkyl aryl ethers Aryl iodides Organoiodides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aryl ketone - Methoxybenzene - Iodobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Aryl iodide - Ketone - Ether - Organoiodide - Organohalogen compound - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 368.170 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 367.991 Da
• Monoisotopic Mass: 367.991 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 300.000
• 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