Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol - ≥98%(GC) , CAS No.918-21-8

CAS: 918-21-8 Cat. No.: H157397 Molecular Weight: 334.06 EC Number: 624-621-7

GRADE & PURITY ≥98%(GC)

Synonyms

1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol | H1279 | D91023 | DTXSID60238701 | Hexafluoro-2,3-bis(trifluoromethyl)-2,3-butanediol | Perfluoropinacol | T+Hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol | Hexafluoro-2,3-bis(trifluorom

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1, 1, 4, 4, 4-hexafluoro-2, 3-bis(trifluoromethyl)butane-2, 3-diol | H1279 | D91023 | DTXSID60238701 | Hexafluoro-2, 3-bis(trifluoromethyl)-2, 3-butanediol | Perfluoropinacol | T+Hexafluoro-2, 3-bis(trifluoromethyl)butane-2, 3-diol | Hexafluoro-2, 3-bis(trifluorom

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504752453
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752453
• Canonical Smiles: C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O
• IUPAC Name: 1,1,1,4,4,4-hexafluoro-2,3-bis(trifluoromethyl)butane-2,3-diol
• InChIKey: GKDCWKGUOZVDFX-UHFFFAOYSA-N
• INCHI: 1S/C6H2F12O2/c7-3(8,9)1(19,4(10,11)12)2(20,5(13,14)15)6(16,17)18/h19-20H
• Isomeric SMILES: C(C(C(F)(F)F)(C(F)(F)F)O)(C(F)(F)F)(C(F)(F)F)O
• WGK Germany: 3
• RTECS: EK0650000
• Molecular Weight: 334.06
• Reaxy-Rn: 1914834
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1914834&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Fluorohydrins 1,2-diols Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Halohydrin - Fluorohydrin - 1,2-diol - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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: 1.31
• Boil Point(°C): 129°C(lit.)
• Melt Point(°C): 26°C(lit.)
• Molecular Weight: 334.060 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 1
• Exact Mass: 333.986 Da
• Monoisotopic Mass: 333.986 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 292.000
• 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