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2,6-Dichlorobenzonitrile
CAS: 1194-65-6 | C7H3Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1194-65-6
Molecular Formula:
C7H3Cl2N
Molecular Mass:
172.01 g/mol
Names and Synonyms:
2,6-Dichlorobenzonitrile
Benzonitrile, 2,6-dichloro-
2,6-Dichlorobenzonitrile
H 133
Nia 5996
Casoron 133
Casoron
Dichlobenil
Niagara 5996
DBN
DBN (pesticide)
2,6-Dichlorocyanobenzene
Casoron G
Surfassol
NSC 521490
Casoron 4G
Casoron CS
Identifiers:
SMILES:
N#Cc1c(Cl)cccc1Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
Key Properties
Boiling Point
270 °C
CAS Common Chemistry
Melting Point
144-145 °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 | 172.01 g/mol | CAS Common Chemistry |
| 172.01399999999998 g/mol | RDKit | |
| 170.964254456 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,6-Dichlorobenzonitrile | CAS Common Chemistry |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YOYAIZYFCNQIRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.8650800000000007 | RDKit |
| Molar Refractivity | 41.177000000000014 | RDKit |
