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2,5-Difluorobenzeneacetonitrile
CAS: 69584-87-8 | C8H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69584-87-8
Molecular Formula:
C8H5F2N
Molecular Weight:
153.13099999999997 g/mol
Names and Synonyms:
2,5-Difluorobenzeneacetonitrile
2-(2,5-Difluorophenyl)acetonitrile
2,5-Difluorobenzyl cyanide
(2,5-Difluorophenyl)acetonitrile
2,5-Difluorobenzeneacetonitrile
Benzeneacetonitrile, 2,5-difluoro-
Identifiers:
SMILES:
N#CCc1cc(F)ccc1F
InChI:
InChI=1S/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 153.13 g/mol | Legacy Database |
| cas-canonical-smile | N#CCC1=CC(F)=CC=C1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=UIMMFRUOZOWROM-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,5-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 |
