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Molecule
2,2-Difluoro-1,3-Benzodioxole-5-Carboxylic Acid
CAS: 656-46-2 · C8H4F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 656-46-2
- Molecular Formula
- C8H4F2O4
- Molecular Mass
- 202.11 g/mol
Identifiers
CAS Registry Number
656-46-2
SMILES
O=C(O)c1ccc2c(c1)OC(F)(F)O2
InChI Key
VJLDRFCNFNQTTH-UHFFFAOYSA-N
InChI
InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)
Names and Synonyms
- 2,2-Difluoro-1,3-Benzodioxole-5-Carboxylic Acid Synonym
- 1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro- Synonym
- Benzoic acid, 3,4-[(difluoromethylene)dioxy]- Synonym
- 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid Synonym
- Piperonylic acid, α,α-difluoro- Synonym
- 2,2-Difluoro-benzo[1,3]dioxol-5-carboxylic acid Synonym
- 2,2-Difluorobenzodioxole-5-carboxylic acid Synonym
- 2,2-Difluorobenzo[d][1,3]dioxole-5-carboxylic acid Synonym
- 2,2-Difluoro-2H-1,3-benzodioxole-5-carboxylic acid Synonym
- 2,2-Difluoro-1,3-dioxaindane-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.11 g/mol | CAS Common Chemistry |
| 202.11199999999994 g/mol | RDKit | |
| 202.112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C2OC(F)(F)OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VJLDRFCNFNQTTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 1.7062999999999997 | RDKit |
| 1.7063 | RDKit | |
| Molar Refractivity | 39.6043 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 202.007765048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 202.11 g/mol. Edit any field — others recompute live.
