2-(Chloromethyl)-5-(trifluoromethyl)thiophene - ≥95% , CAS No.1462383-18-1

CAS: 1462383-18-1 Cat. No.: C963593 Molecular Weight: 200.610 EC Number: 823-986-1

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC(=C1)C(F)(F)F)CCl
• IUPAC Name: 2-(chloromethyl)-5-(trifluoromethyl)thiophene
• InChIKey: ZYZQOSHCVOEGJN-UHFFFAOYSA-N
• INCHI: 1S/C6H4ClF3S/c7-3-4-1-2-5(11-4)6(8,9)10/h1-2H,3H2
• Molecular Weight: 200.610

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Heteroaromatic compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Heteroaromatic compound - Hydrocarbon derivative - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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

• Molecular Weight: 200.610 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 199.967 Da
• Monoisotopic Mass: 199.967 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 136.000
• 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