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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
Names and Synonyms:
2,2-Difluoro-1,3-Benzodioxole-5-Carboxylic Acid
1,3-Benzodioxole-5-carboxylic acid, 2,2-difluoro-
Benzoic acid, 3,4-[(difluoromethylene)dioxy]-
2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid
Piperonylic acid, α,α-difluoro-
2,2-Difluoro-benzo[1,3]dioxol-5-carboxylic acid
2,2-Difluorobenzodioxole-5-carboxylic acid
2,2-Difluorobenzo[d][1,3]dioxole-5-carboxylic acid
2,2-Difluoro-2H-1,3-benzodioxole-5-carboxylic acid
2,2-Difluoro-1,3-dioxaindane-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)OC(F)(F)O2
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)
Key Properties
Melting Point
153-154 °C
CAS Common Chemistry
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 | 202.11 g/mol | CAS Common Chemistry |
| 202.11199999999994 g/mol | RDKit | |
| 202.007765048 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 |
| LogP | 1.7062999999999997 | RDKit |
| Molar Refractivity | 39.6043 | RDKit |
