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2-Chloro-4,5-Difluorobenzonitrile
CAS: 135748-34-4 | C7H2ClF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135748-34-4
Molecular Formula:
C7H2ClF2N
Molecular Mass:
173.55 g/mol
Names and Synonyms:
2-Chloro-4,5-Difluorobenzonitrile
Benzonitrile, 2-chloro-4,5-difluoro-
2-Chloro-4,5-difluorobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(F)c(F)cc1Cl
InChI:
InChI=1S/C7H2ClF2N/c8-5-2-7(10)6(9)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 | 173.55 g/mol | CAS Common Chemistry |
| 173.549 g/mol | RDKit | |
| 172.984383184 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=C(F)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2ClF2N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=AKZDICFDUJUQRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-4,5-difluorobenzonitrile | 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 | 2.4898800000000003 | RDKit |
| Molar Refractivity | 36.083000000000006 | RDKit |
