Nonafluoro-tert-butyl alcohol - ≥99% , CAS No.2378-02-1

CAS: 2378-02-1 Cat. No.: N432355 Molecular Weight: 236.04 EC Number: 219-157-3

GRADE & PURITY ≥99%

Synonyms

Nonafluor-terc.butanol [Czech] | BRN 1841640 | AT23002 | Nonafluor-terc.butanol | DTXSID5073292 | EINECS 219-157-3 | 1,1,1,3,3,3-Hexafluoro-2-trifluoromethyl-2-propanol | 2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethanol | Nonafluoro-tert-butyl alcohol | FS

Storage

Room temperature

Overview

Nonafluoro- tert -butyl alcohol is also referred as perfluoro tertiary butanol and ′artificial blood′.

Application

Nonafluoro- tert -butyl alcohol was employed as a precursor for the preparation of appropriate bis (polyfluoroalkoxymethyl)carbinols and their corresponding mesylates.

Specifications

Synonyms

Nonafluor-terc.butanol [Czech] | BRN 1841640 | AT23002 | Nonafluor-terc.butanol | DTXSID5073292 | EINECS 219-157-3 | 1, 1, 1, 3, 3, 3-Hexafluoro-2-trifluoromethyl-2-propanol | 2, 2, 2-trifluoro-1, 1-bis(trifluoromethyl)ethanol | Nonafluoro-tert-butyl alcohol | FS

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504752788
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752788
• Canonical Smiles: C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-ol
• InChIKey: XZNOAVNRSFURIR-UHFFFAOYSA-N
• INCHI: 1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
• Isomeric SMILES: C(C(F)(F)F)(C(F)(F)F)(C(F)(F)F)O
• RTECS: UB6452700
• Molecular Weight: 236.04
• Reaxy-Rn: 1841640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1841640&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 Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Halohydrin - Fluorohydrin - 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: n20/D 1.3 (lit.)
• Boil Point(°C): 45 °C
• Melt Point(°C): -17°C
• Molecular Weight: 236.040 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 0
• Exact Mass: 235.988 Da
• Monoisotopic Mass: 235.988 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 170.000
• 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

References

1. Pei Yang, Huihui Liu, Shuang Wang, Linghui Meng, Yongping Bai, Jinmei He.  (2024)  Functional energetic materials: Simple preparation of fluorinated materials to improve safety, preservation and energy release performance of energetic materials.  COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS,      [PMID:] [10.1016/j.colsurfa.2024.134144]