Pentafluoropropionaldehyde methyl hemiacetal - ≥96% , CAS No.59872-84-3

CAS: 59872-84-3 Cat. No.: P695496 Molecular Weight: 180.07 PubChem CID: 108404

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC(C(C(F)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3,3-pentafluoro-1-methoxypropan-1-ol
• InChIKey: FHGKXFQZUUSHPB-UHFFFAOYSA-N
• INCHI: 1S/C4H5F5O2/c1-11-2(10)3(5,6)4(7,8)9/h2,10H,1H3
• Isomeric SMILES: COC(C(C(F)(F)F)(F)F)O
• PubChem CID: 108404
• Molecular Weight: 180.07

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Halohydrins
      • Subclass Fluorohydrins

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Halohydrins
• Subclass: Fluorohydrins
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorohydrins
• Alternative Parents: Hemiacetals Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hemiacetal - Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorohydrins. These are alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
• 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: 180.070 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 180.021 Da
• Monoisotopic Mass: 180.021 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 131.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1