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2,4-Dichloro-5-Fluorobenzonitrile
CAS: 128593-93-1 | C7H2Cl2FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128593-93-1
Molecular Formula:
C7H2Cl2FN
Molecular Mass:
190.00 g/mol
Names and Synonyms:
2,4-Dichloro-5-Fluorobenzonitrile
Benzonitrile, 2,4-dichloro-5-fluoro-
2,4-Dichloro-5-fluorobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(F)c(Cl)cc1Cl
InChI:
InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H
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 | 190.00 g/mol | CAS Common Chemistry |
| 190.00400000000002 g/mol | RDKit | |
| 188.954832644 g/mol | RDKit | |
| Name | 2,4-Dichloro-5-fluorobenzonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(F)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=XZBZWBDTFUFZSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.00418 | RDKit |
| Molar Refractivity | 41.135000000000005 | RDKit |
