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Molecule
2,2-Difluorobenzodioxole-5-Carboxylic Acid Methyl Ester
CAS: 773873-95-3 · C9H6F2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773873-95-3
- Molecular Formula
- C9H6F2O4
- Molecular Mass
- 216.14 g/mol
Identifiers
CAS Registry Number
773873-95-3
SMILES
COC(=O)c1ccc2c(c1)OC(F)(F)O2
InChI Key
MYEOSTSAKCEVAS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
Names and Synonyms
- 2,2-Difluorobenzodioxole-5-Carboxylic Acid Methyl Ester Synonym
- 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-, methyl ester Synonym
- 2,2-Difluorobenzodioxole-5-carboxylic acid methyl ester Synonym
- Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate Synonym
- 2,2-Difluoro-benzo[1,3]dioxole-5-carboxylic acid methyl ester Synonym
- Methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.14 g/mol | CAS Common Chemistry |
| 216.13899999999995 g/mol | RDKit | |
| 216.139 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 |
| 44.76 Ų | RDKit | |
| LogP | 1.7947 | RDKit |
| Molar Refractivity | 43.98450000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 216.023415112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 216.14 g/mol. Edit any field — others recompute live.
