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2,6-Dichlorobenzeneacetonitrile
CAS: 3215-64-3 | C8H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3215-64-3
- Molecular Formula
- C8H5Cl2N
- Molecular Mass
- 186.04 g/mol
Identifiers
CAS Registry Number
3215-64-3
SMILES
N#CCc1c(Cl)cccc1Cl
InChI Key
AOEJUUCUKRUCEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2
Names and Synonyms
- 2,6-Dichlorobenzeneacetonitrile Systematic Name
- Benzeneacetonitrile, 2,6-dichloro- Synonym
- Acetonitrile, (2,6-dichlorophenyl)- Synonym
- 2,6-Dichlorobenzeneacetonitrile Synonym
- (2,6-Dichlorophenyl)acetonitrile Synonym
- 2,6-Dichlorobenzyl cyanide Synonym
- NSC 72901 Synonym
- 2-(2,6-Dichlorophenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.04 g/mol | CAS Common Chemistry |
| 186.041 g/mol | RDKit | |
| 186.035 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC=1C(Cl)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2N/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AOEJUUCUKRUCEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | 2,6-Dichlorobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.0594800000000006 | RDKit |
| 3.0595 | RDKit | |
| Molar Refractivity | 45.77900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 184.97990452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
Related
Related molecules
Other compounds with formula C8H5Cl2N.
