2,2,3,3-Tetrafluoro-1,4-butanediol - ≥95%(GC) , CAS No.425-61-6

CAS: 425-61-6 Cat. No.: T162696 Molecular Weight: 162.08 EC Number: 670-431-2 PubChem CID: 136270

GRADE & PURITY ≥95%(GC)

Synonyms

1h,1h,4h,4h-perfluoro-1,4-butanediol | 2,2,3,3-Tetrafluoro-1,4-butanediol, >/=95% | SCHEMBL371473 | F8889-9295 | FS-4253 | NSC 95113 | AT23336 | 1,4-Dihydroxy-2,2,3,3-tetrafluorobutane | C4H6F4O2 | T2296 | EN300-253954 | NCIOpen2_001518 | NSC95113 | NSC-9

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1h, 1h, 4h, 4h-perfluoro-1, 4-butanediol | 2, 2, 3, 3-Tetrafluoro-1, 4-butanediol, >/=95% | SCHEMBL371473 | F8889-9295 | FS-4253 | NSC 95113 | AT23336 | 1, 4-Dihydroxy-2, 2, 3, 3-tetrafluorobutane | C4H6F4O2 | T2296 | EN300-253954 | NCIOpen2_001518 | NSC95113 | NSC-9

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504757061
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757061
• Canonical Smiles: C(C(C(CO)(F)F)(F)F)O
• IUPAC Name: 2,2,3,3-tetrafluorobutane-1,4-diol
• InChIKey: CDZXJJOGDCLNKX-UHFFFAOYSA-N
• INCHI: 1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2
• Isomeric SMILES: C(C(C(CO)(F)F)(F)F)O
• PubChem CID: 136270
• Molecular Weight: 162.08
• Reaxy-Rn: 1745847

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: Primary alcohols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fluorohydrin - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Organofluoride - Alkyl halide - Alkyl fluoride - Alcohol - 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

• Solubility: Soluble in Methanol
• Boil Point(°C): 112 °C/13 mmHg
• Melt Point(°C): 80 °C
• Molecular Weight: 162.080 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 162.03 Da
• Monoisotopic Mass: 162.03 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.800
• 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

References

1. Yue Qin, Mengdi Chen, Jinzhao Li, Yuechuan Wang.  (2022)  Synthesis and properties of cycloaliphatic diepoxides containing fluorinated linker.  JOURNAL OF APPLIED POLYMER SCIENCE,  139  (41): (e52996).  [PMID:] [10.1002/app.52996]