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4-Chloro-2-Fluorobenzeneacetonitrile
CAS: 75279-53-7 | C8H5ClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
75279-53-7
Molecular Formula:
C8H5ClFN
Molecular Mass:
169.59 g/mol
Names and Synonyms:
4-Chloro-2-Fluorobenzeneacetonitrile
Benzeneacetonitrile, 4-chloro-2-fluoro-
4-Chloro-2-fluorobenzeneacetonitrile
(4-Chloro-2-fluorophenyl)acetonitrile
2-(4-Chloro-2-fluorophenyl)acetonitrile
2-(2-Fluoro-4-chlorophenyl)acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(Cl)cc1F
InChI:
InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.59 g/mol | CAS Common Chemistry |
| 169.58599999999998 g/mol | RDKit | |
| 169.00945506 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CC=C(Cl)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5ClFN/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RTQOANCZEAIDEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-fluorobenzeneacetonitrile | 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 | 2.545180000000001 | RDKit |
| Molar Refractivity | 40.727000000000004 | RDKit |
