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2-(Trifluoromethyl)Acrylic Acid
CAS: 381-98-6 | C4H3F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
381-98-6
Molecular Formula:
C4H3F3O2
Molecular Mass:
140.06 g/mol
Names and Synonyms:
2-(Trifluoromethyl)Acrylic Acid
2-Propenoic acid, 2-(trifluoromethyl)-
Acrylic acid, 2-(trifluoromethyl)-
2-(Trifluoromethyl)-2-propenoic acid
2-(Trifluoromethyl)acrylic acid
α-(Trifluoromethyl)acrylic acid
2-Trifluoromethylpropenoic acid
2-Trifluoromethylprop-2-enoic acid
α-Trifluoromethacrylic acid
2-(Trifluoromethyl)methacrylic acid
Trifluoromethyl acrylic acid
Identifiers:
SMILES:
C=C(C(=O)O)C(F)(F)F
InChI:
InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)
Key Properties
Boiling Point
146-148 °C
CAS Common Chemistry
Melting Point
51.5 °C
CAS Common Chemistry
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 | 140.06 g/mol | CAS Common Chemistry |
| 140.008513996 g/mol | RDKit | |
| Boiling Point | 146-148 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=C)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VLSRKCIBHNJFHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5 °C | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.1895 | RDKit |
| Molar Refractivity | 22.830799999999996 | RDKit |
