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2,5-Dichlorobenzonitrile
CAS: 21663-61-6 | C7H3Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21663-61-6
Molecular Formula:
C7H3Cl2N
Molecular Mass:
172.01 g/mol
Names and Synonyms:
2,5-Dichlorobenzonitrile
Benzonitrile, 2,5-dichloro-
2,5-Dichlorobenzonitrile
NSC 166361
Identifiers:
SMILES:
N#Cc1cc(Cl)ccc1Cl
InChI:
InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
Key Properties
Melting Point
129 °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 | |
| Canonical SMILES | N#CC1=CC(Cl)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LNGWRTKJZCBXGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129 °C | CAS Common Chemistry |
| Name | 2,5-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 |
