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Molecule
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
Identifiers
CAS Registry Number
862574-88-7
SMILES
O=C(O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChI Key
IELWGOUPQRHXLS-UHFFFAOYSA-N
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)
Names and Synonyms
- 1-(2,2-Difluoro-1,3-Benzodioxol-5-Yl)Cyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-(2,2-difluoro-1,3-benzodioxol-5-yl)- Synonym
- 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid Synonym
- 1-(2,2-Difluorobenzodioxol-5-yl)cyclopropanecarboxylic acid Synonym
- 1-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)cyclopropanecarboxylic acid Synonym
- 1-(2,2-Difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid Synonym
- 1-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.18 g/mol | CAS Common Chemistry |
| 242.17699999999994 g/mol | RDKit | |
| 242.177 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 |
| 55.76 Ų | RDKit | |
| LogP | 2.1243 | RDKit |
| Molar Refractivity | 51.19280000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 242.039065176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 242.18 g/mol. Edit any field — others recompute live.
