2-Chloro-2,3,3-trifluoro-1-methyl-cyclobutanecarboxylic acid methyl ester , CAS No.128146-98-5

CAS: 128146-98-5 Cat. No.: C930295 Molecular Weight: 216.58 PubChem CID: 14721524

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(CC(C1(F)Cl)(F)F)C(=O)OC
• IUPAC Name: methyl 2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
• InChIKey: VGWGXHZRSLQQGI-UHFFFAOYSA-N
• INCHI: 1S/C7H8ClF3O2/c1-5(4(12)13-2)3-6(9,10)7(5,8)11/h3H2,1-2H3
• Isomeric SMILES: CC1(CC(C1(F)Cl)(F)F)C(=O)OC
• PubChem CID: 14721524
• Molecular Weight: 216.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Monocarboxylic acids and derivatives Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Alkyl chloride - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

• Molecular Weight: 216.580 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 216.016 Da
• Monoisotopic Mass: 216.016 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 258.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1