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3,4-Difluorobenzeneacetonitrile
CAS: 658-99-1 | C8H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
658-99-1
Molecular Formula:
C8H5F2N
Molecular Weight:
153.13099999999997 g/mol
Names and Synonyms:
3,4-Difluorobenzeneacetonitrile
Benzeneacetonitrile, 3,4-difluoro-
Acetonitrile, (3,4-difluorophenyl)-
3,4-Difluorobenzeneacetonitrile
(3,4-Difluorophenyl)acetonitrile
3,4-Difluorobenzyl cyanide
2-(3,4-Difluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(F)c(F)c1
InChI:
InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/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 |
|---|
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.13 g/mol | Legacy Database |
| cas-boiling-point | 110-120 °C @ Press: 13 Torr | Legacy Database | |
| cas-canonical-smile | N#CCC1=CC=C(F)C(F)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=GNPYERUNJMDEFQ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3,4-Difluorobenzeneacetonitrile | Legacy Database | |
| LogP | 2.03088 | RDKit | |
| Molecular | Molecular Weight | 153.13099999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.0390056 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 23.79 Ų | RDKit |
| Molar | Molar Refractivity | 35.67500000000001 | RDKit |
