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Molecule
2,2,2-Trifluoroethan-1,1-D2-Ol-D
CAS: 77253-67-9 · C2H3F3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77253-67-9
- Molecular Formula
- C2H3F3O
- Molecular Mass
- 103.06 g/mol
Identifiers
CAS Registry Number
77253-67-9
SMILES
[2H]OC([2H])([2H])C(F)(F)F
InChI Key
RHQDFWAXVIIEBN-IDPMSXFZSA-N
InChI
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2/i1D2,6D
Names and Synonyms
- 2,2,2-Trifluoroethan-1,1-D2-Ol-D Synonym
- Ethan-1,1-d2-ol-d, 2,2,2-trifluoro- Synonym
- 2,2,2-Trifluoroethan-1,1-d2-ol-d Synonym
- 2,2,2-Trifluoroethanol-d3 Synonym
- 1,1-Dideuterio-1-deuteriooxy-2,2,2-trifluoroethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.06 g/mol | CAS Common Chemistry |
| 103.057305334 g/mol | RDKit | |
| 103.032429614 g/mol | RDKit | |
| 103.0573 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)CO | CAS Common Chemistry |
| InChI | InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2/i1D2,6D | CAS Common Chemistry |
| InChI Key | InChIKey=RHQDFWAXVIIEBN-IDPMSXFZSA-N | CAS Common Chemistry |
| Name | 2,2,2-Trifluoroethan-1,1-d2-ol-d | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 0.541 | RDKit |
| Molar Refractivity | 13.140800000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.039 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 103.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H3F3O.
