Back to Search
1,1,1-Trifluoro-2-Methyl-2-Propanol
CAS: 507-52-8 | C4H7F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
507-52-8
Molecular Formula:
C4H7F3O
Molecular Weight:
128.09300000000002 g/mol
Names and Synonyms:
1,1,1-Trifluoro-2-Methyl-2-Propanol
2-Propanol, 1,1,1-trifluoro-2-methyl-
1,1,1-Trifluoro-2-methyl-2-propanol
1-Trifluoromethylisopropanol
2-(Trifluoromethyl)-2-propanol
2,2,2-Trifluoro-1,1-dimethylethanol
2-Hydroxy-2-trifluoromethylpropane
Trifluoro-tert-butyl alcohol
NSC 3633
2-Methyl-1,1,1-trifluoropropan-2-ol
Identifiers:
SMILES:
CC(C)(O)C(F)(F)F
InChI:
InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-density | 1.1903 g/cm3 @ Temp: 22.5 °C None | Legacy Database |
| LogP | 1.3195999999999999 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| density | 1.19 g/cm³ | Legacy Database |
| cas-boiling-point | 81 °C None | Legacy Database |
| cas-canonical-smile | FC(F)(F)C(O)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OCGWWLDZAFOHGD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20.75 °C None | Legacy Database |
| cas-name | 1,1,1-Trifluoro-2-methyl-2-propanol None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.09300000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.044899504 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.352799999999995 | RDKit |
