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Molecule
Trifluoroacetic Acid-D
CAS: 599-00-8 · C2HF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 599-00-8
- Molecular Formula
- C2HF3O2
- Molecular Mass
- 115.03 g/mol
Identifiers
CAS Registry Number
599-00-8
SMILES
[2H]OC(=O)C(F)(F)F
InChI Key
DTQVDTLACAAQTR-DYCDLGHISA-N
InChI
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD
Names and Synonyms
- Trifluoroacetic Acid-D Synonym
- Acetic acid-d, 2,2,2-trifluoro- Synonym
- Acetic acid-d, trifluoro- Synonym
- 2,2,2-Trifluoroacetic acid-d Synonym
- Trifluoroacetic acid-d Synonym
- Trifluoroacetic acid-carboxy-d Synonym
- Deuterotrifluoroacetic acid Synonym
- Trifluoroacetic acid-d1 Synonym
- Deuteriotrifluoroacetic acid Synonym
- [2H]Trifluoroacetic acid Synonym
- Trifluoroacetic acid (CF3COOD) Synonym
- 2,2,2-Trifluoroacetic acid-d1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.03 g/mol | CAS Common Chemistry |
| 115.028101778 g/mol | RDKit | |
| 114.999140678 g/mol | RDKit | |
| 115.0281 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)/i/hD | CAS Common Chemistry |
| InChI Key | InChIKey=DTQVDTLACAAQTR-DYCDLGHISA-N | CAS Common Chemistry |
| Name | Trifluoroacetic acid-d | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.6333000000000001 | RDKit |
| 0.6333 | RDKit | |
| Molar Refractivity | 13.690800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 114.022 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 115.03 g/mol. Edit any field — others recompute live.
