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2,2-Difluorobenzodioxole-5-Carboxylic Acid Methyl Ester
CAS: 773873-95-3 | C9H6F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
773873-95-3
Molecular Formula:
C9H6F2O4
Molecular Mass:
216.14 g/mol
Names and Synonyms:
2,2-Difluorobenzodioxole-5-Carboxylic Acid Methyl Ester
1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester
2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester
Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate
2,2-Difluoro-benzo[1,3]dioxole-5-carboxylic acid methyl ester
Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate
Identifiers:
SMILES:
COC(=O)c1ccc2c(c1)OC(F)(F)O2
InChI:
InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
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 | 216.14 g/mol | CAS Common Chemistry |
| 216.13899999999995 g/mol | RDKit | |
| 216.023415112 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C2OC(F)(F)OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYEOSTSAKCEVAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 1.7947 | RDKit |
| Molar Refractivity | 43.98450000000001 | RDKit |
