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2,2-Difluoro-1,3-Benzodioxole-5-Acetonitrile
CAS: 68119-31-3 | C9H5F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
68119-31-3
Molecular Formula:
C9H5F2NO2
Molecular Mass:
197.14 g/mol
Names and Synonyms:
2,2-Difluoro-1,3-Benzodioxole-5-Acetonitrile
1,3-Benzodioxole-5-acetonitrile, 2,2-difluoro-
2,2-Difluoro-1,3-benzodioxole-5-acetonitrile
(2,2-Difluorobenzodioxol-5-yl)acetonitrile
(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile
2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc2c(c1)OC(F)(F)O2
InChI:
InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
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 |
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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 | 197.14 g/mol | CAS Common Chemistry |
| 197.13999999999993 g/mol | RDKit | |
| 197.02883484 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C2OC(F)(F)OC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGDSGFSPCQGELG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.25 Ų | RDKit |
| LogP | 2.0741799999999997 | RDKit |
| Molar Refractivity | 41.96200000000001 | RDKit |
