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2-Propan-2-D-Ol-D, 1,1,1,3,3,3-Hexafluoro-
CAS: 38701-74-5 | C3H2F6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38701-74-5
Molecular Formula:
C3H2F6O
Molecular Mass:
170.05 g/mol
Names and Synonyms:
2-Propan-2-D-Ol-D, 1,1,1,3,3,3-Hexafluoro-
2-Propan-2-d-ol-d, 1,1,1,3,3,3-hexafluoro-
HFIP-d2
Identifiers:
SMILES:
[2H]OC([2H])(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H/i1D,10D
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 | 170.05 g/mol | CAS Common Chemistry |
| 170.04820355599998 g/mol | RDKit | |
| 170.013537496 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H/i1D,10D | CAS Common Chemistry |
| InChI Key | InChIKey=BYEAHWXPCBROCE-AWPANEGFSA-N | CAS Common Chemistry |
| Name | 2-Propan-2-d-ol-d, 1,1,1,3,3,3-hexafluoro- | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4718999999999998 | RDKit |
| Molar Refractivity | 18.1168 | RDKit |
