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Molecule
2-Propan-2-D-Ol-D, 1,1,1,3,3,3-Hexafluoro-
CAS: 38701-74-5 · C3H2F6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38701-74-5
- Molecular Formula
- C3H2F6O
- Molecular Mass
- 170.05 g/mol
Identifiers
CAS Registry Number
38701-74-5
SMILES
[2H]OC([2H])(C(F)(F)F)C(F)(F)F
InChI Key
BYEAHWXPCBROCE-AWPANEGFSA-N
InChI
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H/i1D,10D
Names and Synonyms
- 2-Propan-2-D-Ol-D, 1,1,1,3,3,3-Hexafluoro- Synonym
- 2-Propan-2-d-ol-d, 1,1,1,3,3,3-hexafluoro- Synonym
- HFIP-d2 Synonym
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 | |
| 170.0482 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 |
| 1.4719 | RDKit | |
| Molar Refractivity | 18.1168 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 168.036 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 170.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H2F6O.
