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Rel-(1R,3R)-3-(2-Chloro-3,3,3-Trifluoro-1-Propen-1-Yl)-2,2-Dimethylcyclopropanecarboxylic Acid
CAS: 72748-35-7 | C9H10ClF3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72748-35-7
Molecular Formula:
C9H10ClF3O2
Molecular Mass:
242.62 g/mol
Names and Synonyms:
Rel-(1R,3R)-3-(2-Chloro-3,3,3-Trifluoro-1-Propen-1-Yl)-2,2-Dimethylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethyl-, (1R,3R)-rel-
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, cis-
Cyclopropanecarboxylic acid, 3-(2-chloro-3,3,3-trifluoro-1-propenyl)-2,2-dimethyl-, (1R,3R)-rel-
rel-(1R,3R)-3-(2-Chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylic acid
Identifiers:
SMILES:
CC1(C)[C@H](C(=O)O)[C@@H]1C=C(Cl)C(F)(F)F
InChI:
InChI=1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 242.62 g/mol | CAS Common Chemistry |
| 242.62399999999994 g/mol | RDKit | |
| 242.0321419 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C(C=C(Cl)C(F)(F)F)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1/C9H10ClF3O2/c1-8(2)4(6(8)7(14)15)3-5(10)9(11,12)13/h3-4,6H,1-2H3,(H,14,15)/t4-,6-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SPVZAYWHHVLPBN-APVHJGEINA-N | CAS Common Chemistry |
| Name | rel-(1R,3R)-3-(2-Chloro-3,3,3-trifluoro-1-propen-1-yl)-2,2-dimethylcyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.028200000000001 | RDKit |
| Molar Refractivity | 48.38780000000001 | RDKit |
