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Molecule
Trifluoroacetic Acid
CAS: 76-05-1 · C2HF3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76-05-1
- Molecular Formula
- C2HF3O2
- Molecular Mass
- 114.02 g/mol
Identifiers
CAS Registry Number
76-05-1
SMILES
O=C(O)C(F)(F)F
InChI Key
DTQVDTLACAAQTR-UHFFFAOYSA-N
InChI
InChI=1S/C2HF3O2/c3-2(4,5)1(6)7/h(H,6,7)
Names and Synonyms
- Trifluoroacetic Acid Common Name
- Acetic acid, 2,2,2-trifluoro- Synonym
- Acetic acid, trifluoro- Synonym
- 2,2,2-Trifluoroacetic acid Synonym
- Trifluoroacetic acid Synonym
- Perfluoroacetic acid Synonym
- Trifluoroethanoic acid Synonym
- TFA Synonym
- NSC 77366 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.02 g/mol | CAS Common Chemistry |
| 114.02200000000002 g/mol | RDKit | |
| 114.022 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.489 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trifluoroacetic_acid | CAS Common Chemistry |
| Boiling Point | 73 °C | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=DTQVDTLACAAQTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15.2 °C | CAS Common Chemistry |
| Name | Trifluoroacetic acid | 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 | 37.3 Ų | RDKit |
| LogP | 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 | 113.992863932 g/mol | RDKit |
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 = 114.02 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
