Back to Search
5-Chloro-2,4,6-Trifluoro-1,3-Benzenedicarbonitrile
CAS: 1897-50-3 | C8ClF3N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1897-50-3
Molecular Formula:
C8ClF3N2
Molecular Mass:
216.55 g/mol
Names and Synonyms:
5-Chloro-2,4,6-Trifluoro-1,3-Benzenedicarbonitrile
1,3-Benzenedicarbonitrile, 5-chloro-2,4,6-trifluoro-
Isophthalonitrile, 5-chloro-2,4,6-trifluoro-
5-Chloro-2,4,6-trifluoro-1,3-benzenedicarbonitrile
5-Chloro-2,4,6-trifluoroisophthalonitrile
5-Chloro-2,4,6-trifluoro-1,3-benzodinitrile
SDB 028
Identifiers:
SMILES:
N#Cc1c(F)c(Cl)c(F)c(C#N)c1F
InChI:
InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
Key Properties
Melting Point
109-110 °C
CAS Common Chemistry
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 | 216.55 g/mol | CAS Common Chemistry |
| 216.54899999999998 g/mol | RDKit | |
| 215.97021034 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(F)C(Cl)=C(F)C(C#N)=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12 | CAS Common Chemistry |
| InChI Key | InChIKey=GBKXRWNDORMHSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 5-Chloro-2,4,6-trifluoro-1,3-benzenedicarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.5006600000000003 | RDKit |
| Molar Refractivity | 40.756 | RDKit |
