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(1R,3S)-3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarboxylic Acid
CAS: 55701-03-6 | C8H10Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55701-03-6
Molecular Formula:
C8H10Cl2O2
Molecular Mass:
209.07 g/mol
Names and Synonyms:
(1R,3S)-3-(2,2-Dichloroethenyl)-2,2-Dimethylcyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R,3S)-
Cyclopropanecarboxylic acid, 3-(2,2-dichloroethenyl)-2,2-dimethyl-, (1R-trans)-
(1R,3S)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid
1R-trans-Permethric acid
1R-trans-Permethrinic acid
(1R)-(+)-trans-Permethrinic acid
(1R)-trans-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid
(1R)-trans-3-(2,2-Dichloro-1-ethenyl)-2,2-dimethylcyclopropanecarboxylic acid
Identifiers:
SMILES:
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O
InChI:
InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m1/s1
Key Properties
Melting Point
70-71 °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 | 209.07 g/mol | CAS Common Chemistry |
| 209.072 g/mol | RDKit | |
| 208.00578492 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1C(C=C(Cl)Cl)C1(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10Cl2O2/c1-8(2)4(3-5(9)10)6(8)7(11)12/h3-4,6H,1-2H3,(H,11,12)/t4-,6+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LLMLSUSAKZVFOA-XINAWCOVSA-N | CAS Common Chemistry |
| Melting Point | 70-71 °C | CAS Common Chemistry |
| Name | (1R,3S)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.6622000000000003 | RDKit |
| Molar Refractivity | 48.185800000000015 | RDKit |
