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1-(2,2-Difluoro-1,3-Benzodioxol-5-Yl)Cyclopropanecarboxylic Acid
CAS: 862574-88-7 | C11H8F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
862574-88-7
Molecular Formula:
C11H8F2O4
Molecular Mass:
242.18 g/mol
Names and Synonyms:
1-(2,2-Difluoro-1,3-Benzodioxol-5-Yl)Cyclopropanecarboxylic Acid
Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid
1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid
1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid
1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChI:
InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 242.18 g/mol | CAS Common Chemistry |
| 242.17699999999994 g/mol | RDKit | |
| 242.039065176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C2=CC=C3OC(F)(F)OC3=C2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=IELWGOUPQRHXLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| LogP | 2.1243 | RDKit |
| Molar Refractivity | 51.19280000000001 | RDKit |
