Back to Search
1,1,1-Trifluoro-2-Propanol
CAS: 374-01-6 | C3H5F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
374-01-6
Molecular Formula:
C3H5F3O
Molecular Mass:
114.07 g/mol
Names and Synonyms:
1,1,1-Trifluoro-2-Propanol
2-Propanol, 1,1,1-trifluoro-
1,1,1-Trifluoro-2-propanol
1-Methyl-2,2,2-trifluoroethanol
1,1,1-Trifluoropropane-2-ol
NSC 3637
1,1,1-Trifluoroisopropanol
1-(Trifluoromethyl)ethanol
Identifiers:
SMILES:
CC(O)C(F)(F)F
InChI:
InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3
Key Properties
Boiling Point
75.5 °C
CAS Common Chemistry
Melting Point
-52 °C
CAS Common Chemistry
Density
1.27 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 | 114.07 g/mol | CAS Common Chemistry |
| 114.06600000000002 g/mol | RDKit | |
| 114.02924944 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2709 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 75.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5F3O/c1-2(7)3(4,5)6/h2,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GILIYJDBJZWGBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -52 °C | CAS Common Chemistry |
| Name | 1,1,1-Trifluoro-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9295 | RDKit |
| Molar Refractivity | 17.7358 | RDKit |
