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Nonafluoro-Tert-Butyl Alcohol
CAS: 2378-02-1 | C4HF9O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2378-02-1
Molecular Formula:
C4HF9O
Molecular Mass:
236.03 g/mol
Names and Synonyms:
Nonafluoro-Tert-Butyl Alcohol
2-Propanol, 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)-
1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol
Perfluoro-tert-butanol
Perfluoro-tert-butyl alcohol
2-(Trifluoromethyl)-1,1,1,3,3,3-hexafluoro-2-propanol
Nonafluoro-tert-butanol
Nonafluoro-tert-butyl alcohol
2,2,2-Trifluoro-1,1-bis(trifluoromethyl)ethanol
Perfluoro(2-methyl-2-propanol)
Perfluoro-t-butanol
Tris(trifluoromethyl)methanol
TBOL
1,1-Bis(trifluoromethyl)-2,2,2-trifluoroethanol
1,1-Di(trifluoromethyl)-2,2,2-trifluoroethanol
Identifiers:
SMILES:
OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
Key Properties
Boiling Point
45 °C
CAS Common Chemistry
Melting Point
-15 °C
CAS Common Chemistry
Density
1.69 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.03 g/mol | CAS Common Chemistry |
| 236.03299999999996 g/mol | RDKit | |
| 235.988368632 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.693 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nonafluoro-tert-butyl_alcohol | CAS Common Chemistry |
| Boiling Point | 45 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)(C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H | CAS Common Chemistry |
| InChI Key | InChIKey=XZNOAVNRSFURIR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15 °C | CAS Common Chemistry |
| Name | Perfluoro-tert-butanol | CAS Common Chemistry |
| Nonafluoro-tert-butyl alcohol | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.4044 | RDKit |
| Molar Refractivity | 23.114800000000002 | RDKit |
