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Molecule
3,4-Difluorobenzeneacetonitrile
CAS: 658-99-1 · C8H5F2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 658-99-1
- Molecular Formula
- C8H5F2N
- Molecular Mass
- 153.13 g/mol
Identifiers
CAS Registry Number
658-99-1
SMILES
N#CCc1ccc(F)c(F)c1
InChI Key
GNPYERUNJMDEFQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
Names and Synonyms
- 3,4-Difluorobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3,4-difluoro- Synonym
- Acetonitrile, (3,4-difluorophenyl)- Synonym
- 3,4-Difluorobenzeneacetonitrile Synonym
- (3,4-Difluorophenyl)acetonitrile Synonym
- 3,4-Difluorobenzyl cyanide Synonym
- 2-(3,4-Difluorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.13 g/mol | CAS Common Chemistry |
| 153.13099999999997 g/mol | RDKit | |
| 153.131 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GNPYERUNJMDEFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Difluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.03088 | RDKit |
| 2.0309 | RDKit | |
| Molar Refractivity | 35.67500000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 153.0390056 g/mol | RDKit |
| Boiling Point | 110-120 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
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MW = 153.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5F2N.
