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3-Chloro-2,6-Difluorobenzeneacetonitrile
CAS: 261762-55-4 | C8H4ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
261762-55-4
Molecular Formula:
C8H4ClF2N
Molecular Mass:
187.58 g/mol
Names and Synonyms:
3-Chloro-2,6-Difluorobenzeneacetonitrile
Benzeneacetonitrile, 3-chloro-2,6-difluoro-
3-Chloro-2,6-difluorobenzeneacetonitrile
2-(3-Chloro-2,6-difluorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1c(F)ccc(Cl)c1F
InChI:
InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.58 g/mol | CAS Common Chemistry |
| 187.57599999999996 g/mol | RDKit | |
| 187.000033248 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C(F)=CC=C(Cl)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4ClF2N/c9-6-1-2-7(10)5(3-4-12)8(6)11/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NGGMFXRCXFGDMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-2,6-difluorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.684280000000001 | RDKit |
| Molar Refractivity | 40.685 | RDKit |
