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Molecule
2,6-Dichlorobenzonitrile
CAS: 1194-65-6 · C7H3Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1194-65-6
- Molecular Formula
- C7H3Cl2N
- Molecular Mass
- 172.01 g/mol
Identifiers
CAS Registry Number
1194-65-6
SMILES
N#Cc1c(Cl)cccc1Cl
InChI Key
YOYAIZYFCNQIRF-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
Names and Synonyms
- 2,6-Dichlorobenzonitrile Systematic Name
- Benzonitrile, 2,6-dichloro- Synonym
- 2,6-Dichlorobenzonitrile Synonym
- H 133 Synonym
- Nia 5996 Synonym
- Casoron 133 Synonym
- Casoron Synonym
- Dichlobenil Synonym
- Niagara 5996 Synonym
- DBN Synonym
- DBN (pesticide) Synonym
- 2,6-Dichlorocyanobenzene Synonym
- Casoron G Synonym
- Surfassol Synonym
- NSC 521490 Synonym
- Casoron 4G Synonym
- Casoron CS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.01 g/mol | CAS Common Chemistry |
| 172.01399999999998 g/mol | RDKit | |
| 172.014 g/mol | RDKit | |
| 172.008 g/mol | chempirical lib | |
| 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 |
| 2.8651 | RDKit | |
| Molar Refractivity | 41.177000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.964254456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 172.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl2N.
