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2,3-Difluorobenzeneacetonitrile
CAS: 145689-34-5 | C8H5F2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
145689-34-5
Molecular Formula:
C8H5F2N
Molecular Weight:
153.13099999999997 g/mol
Names and Synonyms:
2,3-Difluorobenzeneacetonitrile
Benzeneacetonitrile, 2,3-difluoro-
2,3-Difluorobenzeneacetonitrile
(2,3-Difluorophenyl)acetonitrile
2-(2,3-Difluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccc(F)c1F
InChI:
InChI=1S/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
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 |
|---|---|---|---|
| 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 |
| Physical Properties | LogP | 2.03088 | RDKit |
| molecular_mass | 153.13 g/mol | Legacy Database | |
| cas-canonical-smile | N#CCC=1C=CC=C(F)C1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=IYRCHGRRMKOSHW-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,3-Difluorobenzeneacetonitrile | Legacy Database | |
| Molar | Molar Refractivity | 35.67500000000001 | RDKit |
