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Molecule
2,2,3,3,4,4,4-Heptafluorobutanol
CAS: 375-01-9 · C4H3F7O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 375-01-9
- Molecular Formula
- C4H3F7O
- Molecular Mass
- 200.05 g/mol
Identifiers
CAS Registry Number
375-01-9
SMILES
OCC(F)(F)C(F)(F)C(F)(F)F
InChI Key
WXJFKAZDSQLPBX-UHFFFAOYSA-N
InChI
InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2
Names and Synonyms
- 2,2,3,3,4,4,4-Heptafluorobutanol Systematic Name
- 1-Butanol, 2,2,3,3,4,4,4-heptafluoro- Synonym
- 2,2,3,3,4,4,4-Heptafluoro-1-butanol Synonym
- 1H,1H-Heptafluorobutanol-1 Synonym
- 2,2,3,3,4,4,4-Heptafluorobutanol Synonym
- 1,1-Dihydroperfluorobutyl alcohol Synonym
- α,α-Dihydroperfluorobutanol Synonym
- Heptafluoro-1,1-dihydrobutyl alcohol Synonym
- 1,1-Dihydroperfluoro-1-butanol Synonym
- (Perfluoropropyl)methanol Synonym
- 1H,1H-Heptafluoro-1-butanol Synonym
- NSC 60528 Synonym
- 1H,1H-Heptafluorobutanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.05 g/mol | CAS Common Chemistry |
| 200.05299999999997 g/mol | RDKit | |
| 200.053 g/mol | RDKit | |
| Boiling Point | 95 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(F)(F)C(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WXJFKAZDSQLPBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2,3,3,4,4,4-Heptafluorobutanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8115999999999999 | RDKit |
| 1.8116 | RDKit | |
| Molar Refractivity | 23.0348 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 200.007212256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 200.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H3F7O.
