3-Acetyl-2-methyl-5-phenylthiophene - ≥98% , CAS No.40932-63-6

CAS: 40932-63-6 Cat. No.: A133842 Peso molecular: 216.3 Beilstein Registry Number: 8481276

GRADE & PURITY ≥98%

Synonyms

40932-63-6|3-Acetyl-2-methyl-5-phenylthiophene|1-(2-methyl-5-phenylthiophen-3-yl)ethanone|1-(2-Methyl-5-phenylthien-3-yl)ethanone|1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one|MFCD00151790|Ethanone, 1-(2-methyl-5-phenyl-3-thienyl)-|1-(2-methyl-5-phenyl-3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

40932-63-6 | 3-Acetyl-2-methyl-5-phenylthiophene | 1-(2-methyl-5-phenylthiophen-3-yl)ethanone | 1-(2-Methyl-5-phenylthien-3-yl)ethanone | 1-(2-methyl-5-phenylthiophen-3-yl)ethan-1-one | MFCD00151790 | Ethanone, 1-(2-methyl-5-phenyl-3-thienyl)- | 1-(2-methyl-5-phenyl-3-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(S1)C2=CC=CC=C2)C(=O)C
• IUPAC Name: 1-(2-methyl-5-phenylthiophen-3-yl)ethanone
• InChIKey: GREAZYFTAJMZFD-UHFFFAOYSA-N
• INCHI: 1S/C13H12OS/c1-9(14)12-8-13(15-10(12)2)11-6-4-3-5-7-11/h3-8H,1-2H3
• Isómeros SMILES: CC1=C(C=C(S1)C2=CC=CC=C2)C(=O)C
• Peso molecular: 216.3
• Beilstein: 8481276
• Reaxy-Rn: 8481276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8481276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: 2,3,5-trisubstituted thiophenes Benzene and substituted derivatives Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - 2,3,5-trisubstituted thiophene - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 216.300 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 216.061 Da
• Monoisotopic Mass: 216.061 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 233.000
• 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

Referencias

1. Peng Liu, Yuanyuan Zhang, Tieying Pan, Dexiang Zhang, Lishi Chen, Changrong Sun.  (2022)  Accurately quantifying carbon structural types and predicting pyrolysis behavior of coal using solid 13C NMR Cp/MAS spectra.  FUEL,      [PMID:] [10.1016/j.fuel.2022.125092]