3-Acetyl-2,5-dimethylthiophene - ≥99% , CAS No.2530-10-1

CAS: 2530-10-1 Cat. No.: A113373 Molecular Weight: 154.23 EC Number: 219-779-5

GRADE & PURITY ≥99%

Synonyms

AFATINIB DIMALEATE [WHO-DD] | STK400196 | FEMA No. 3527 | BIDD:GT0071 | BRN 0112095 | Dimethylthienylcetone | 2,5-Dimethyl-3-thienyl methyl ketone, 8CI | 3-Acetyl-2,5-dimethylthiophene | AKOS000120606 | UNII-VDV865T91P | SCHEMBL248005 | SY020864 | 3-Acety

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AFATINIB DIMALEATE [WHO-DD] | STK400196 | FEMA No. 3527 | BIDD:GT0071 | BRN 0112095 | Dimethylthienylcetone | 2, 5-Dimethyl-3-thienyl methyl ketone, 8CI | 3-Acetyl-2, 5-dimethylthiophene | AKOS000120606 | UNII-VDV865T91P | SCHEMBL248005 | SY020864 | 3-Acety

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488190049
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190049
• Canonical Smiles: CC1=CC(=C(S1)C)C(=O)C
• IUPAC Name: 1-(2,5-dimethylthiophen-3-yl)ethanone
• InChIKey: PUSJAEJRDNPYKM-UHFFFAOYSA-N
• INCHI: 1S/C8H10OS/c1-5-4-8(6(2)9)7(3)10-5/h4H,1-3H3
• Isomeric SMILES: CC1=CC(=C(S1)C)C(=O)C
• WGK Germany: 3
• Molecular Weight: 154.23
• Reaxy-Rn: 112095
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112095&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: 2,3,5-trisubstituted thiophenes Heteroaromatic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - 2,3,5-trisubstituted thiophene - Heteroaromatic compound - Thiophene - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.541-1.548
• Flash Point(°F): 210.2 °F
• Flash Point(°C): 98°C
• Boil Point(°C): 105-108°C
• Molecular Weight: 154.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.045 Da
• Monoisotopic Mass: 154.045 Da
• Topological Polar Surface Area: 45.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 144.000
• 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