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Molecule
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
Identifiers
CAS Registry Number
2378-02-1
SMILES
OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI Key
XZNOAVNRSFURIR-UHFFFAOYSA-N
InChI
InChI=1S/C4HF9O/c5-2(6,7)1(14,3(8,9)10)4(11,12)13/h14H
Names and Synonyms
- Nonafluoro-Tert-Butyl Alcohol Common Name
- 2-Propanol, 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)- Synonym
- 1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)-2-propanol Synonym
- Perfluoro-tert-butanol Synonym
- Perfluoro-tert-butyl alcohol Synonym
- 2-(Trifluoromethyl)-1,1,1,3,3,3-hexafluoro-2-propanol Synonym
- Nonafluoro-tert-butanol Synonym
- Nonafluoro-tert-butyl alcohol Synonym
- 2,2,2-Trifluoro-1,1-bis(trifluoromethyl)ethanol Synonym
- Perfluoro(2-methyl-2-propanol) Synonym
- Perfluoro-t-butanol Synonym
- Tris(trifluoromethyl)methanol Synonym
- TBOL Synonym
- 1,1-Bis(trifluoromethyl)-2,2,2-trifluoroethanol Synonym
- 1,1-Di(trifluoromethyl)-2,2,2-trifluoroethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.03 g/mol | CAS Common Chemistry |
| 236.03299999999996 g/mol | RDKit | |
| 236.033 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.693 g/cm3 @ 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 235.988368632 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 236.03 g/mol; density = 1.690 g/mL. Edit any field — others recompute live.
