1,2-Bis(3-metiltiofen-2-il)etano-1,2-diona - ≥95% , CAS No.147951-24-4

CAS: 147951-24-4 Cat. No.: B299922 Peso molecular: 250.34

GRADE & PURITY ≥95%

Synonyms

DTXSID00370194 | 1,2-bis(3-methyl-2-thienyl)ethane-1,2-dione | 3,3'-dimethyl-2-thenil | MFCD03701313 | SCHEMBL5472014 | GEO-00357 | bis(3-methylthiophen-2-yl)ethane-1,2-dione | 1,2-bis-(3-Methylthiophen-2-yl)ethane-1,2-dione | 1,2-bis(3-methylthiophen-2-y

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID00370194 | 1, 2-bis(3-methyl-2-thienyl)ethane-1, 2-dione | 3, 3'-dimethyl-2-thenil | MFCD03701313 | SCHEMBL5472014 | GEO-00357 | bis(3-methylthiophen-2-yl)ethane-1, 2-dione | 1, 2-bis-(3-Methylthiophen-2-yl)ethane-1, 2-dione | 1, 2-bis(3-methylthiophen-2-y

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(SC=C1)C(=O)C(=O)C2=C(C=CS2)C
• IUPAC Name: 1,2-bis(3-methylthiophen-2-yl)ethane-1,2-dione
• InChIKey: GCAXOUZIAQDEHD-UHFFFAOYSA-N
• INCHI: 1S/C12H10O2S2/c1-7-3-5-15-11(7)9(13)10(14)12-8(2)4-6-16-12/h3-6H,1-2H3
• Isómeros SMILES: CC1=C(SC=C1)C(=O)C(=O)C2=C(C=CS2)C
• Peso molecular: 250.34
• Reaxy-Rn: 7207752
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7207752&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones
• Direct Parent: Aryl ketones
• Alternative Parents: Alpha-diketones Thiophenes Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl ketone - Alpha-diketone - 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 ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl 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: 250.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 250.012 Da
• Monoisotopic Mass: 250.012 Da
• Topological Polar Surface Area: 90.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 273.000
• 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