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Molecule
2,2-Difluoro-1,3-Benzodioxole-5-Acetonitrile
CAS: 68119-31-3 · C9H5F2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 68119-31-3
- Molecular Formula
- C9H5F2NO2
- Molecular Mass
- 197.14 g/mol
Identifiers
CAS Registry Number
68119-31-3
SMILES
N#CCc1ccc2c(c1)OC(F)(F)O2
InChI Key
OGDSGFSPCQGELG-UHFFFAOYSA-N
InChI
InChI=1S/C9H5F2NO2/c10-9(11)13-7-2-1-6(3-4-12)5-8(7)14-9/h1-2,5H,3H2
Names and Synonyms
- 2,2-Difluoro-1,3-Benzodioxole-5-Acetonitrile Systematic Name
- 1,3-Benzodioxole-5-acetonitrile, 2,2-difluoro- Synonym
- 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile Synonym
- (2,2-Difluorobenzodioxol-5-yl)acetonitrile Synonym
- (2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile Synonym
- 2-(2,2-Difluorobenzo[d][1,3]dioxol-5-yl)acetonitrile Synonym
- 2-(2,2-Difluoro-2H-1,3-benzodioxol-5-yl)acetonitrile Synonym
- 2-(2,2-Difluoro-1,3-benzodioxol-5-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.14 g/mol | CAS Common Chemistry |
| 197.13999999999993 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 |
| 2.0742 | RDKit | |
| Molar Refractivity | 41.96200000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 197.02883484 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.
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MW = 197.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F2NO2.
