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4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid
CAS: 69056-67-3 | C5H5F3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69056-67-3
Molecular Formula:
C5H5F3O2
Molecular Weight:
154.087 g/mol
Names and Synonyms:
4,4,4-Trifluoro-3-Methyl-2-Butenoic Acid
β-(Trifluoromethyl)crotonic acid
4,4,4-Trifluoro-3-methyl-2-butenoic acid
Crotonic acid, 4,4,4-trifluoro-3-methyl-
2-Butenoic acid, 4,4,4-trifluoro-3-methyl-
Identifiers:
SMILES:
CC(=CC(=O)O)C(F)(F)F
InChI:
InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.09 g/mol | Legacy Database |
| cas-boiling-point | 160-166 °C | Legacy Database | |
| cas-canonical-smile | O=C(O)C=C(C)C(F)(F)F | Legacy Database | |
| cas-inchi | InChI=1S/C5H5F3O2/c1-3(2-4(9)10)5(6,7)8/h2H,1H3,(H,9,10) | Legacy Database | |
| cas-inchi-key | InChIKey=QRRCTLYMABZQCS-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 4,4,4-Trifluoro-3-methyl-2-butenoic acid | Legacy Database | |
| LogP | 1.5796000000000001 | RDKit | |
| Molecular | Molecular Weight | 154.087 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.02416406 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 37.3 Ų | RDKit |
| Molar | Molar Refractivity | 27.447799999999997 | RDKit |
