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2,4-Dichlorobenzeneacetonitrile
CAS: 6306-60-1 | C8H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6306-60-1
Molecular Formula:
C8H5Cl2N
Molecular Mass:
186.04 g/mol
Names and Synonyms:
2,4-Dichlorobenzeneacetonitrile
Benzeneacetonitrile, 2,4-dichloro-
Acetonitrile, (2,4-dichlorophenyl)-
2,4-Dichlorobenzeneacetonitrile
2-(2,4-Dichlorophenyl)acetonitrile
2,4-Dichlorobenzyl cyanide
2,4-Dichlorophenylacetonitrile
NSC 22988
Identifiers:
SMILES:
N#CCc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2
Key Properties
Boiling Point
170 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
57-59 °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 | 186.04 g/mol | CAS Common Chemistry |
| 186.041 g/mol | RDKit | |
| 184.97990452 g/mol | RDKit | |
| Boiling Point | 170 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)8(10)5-7/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VJARIBGMDPJLCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-59 °C | CAS Common Chemistry |
| Name | 2,4-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 |
| Molar Refractivity | 45.77900000000001 | RDKit |
