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2,3-Dichloro-Α-Oxobenzeneacetonitrile
CAS: 77668-42-9 | C8H3Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
77668-42-9
Molecular Formula:
C8H3Cl2NO
Molecular Mass:
200.02 g/mol
Names and Synonyms:
2,3-Dichloro-Α-Oxobenzeneacetonitrile
Benzeneacetonitrile, 2,3-dichloro-α-oxo-
2,3-Dichloro-α-oxobenzeneacetonitrile
2,3-Dichlorobenzoyl cyanide
2,3-Dichlorobenzoyl nitrile
2-(2,3-Dichlorophenyl)-2-oxoacetonitrile
Identifiers:
SMILES:
N#CC(=O)c1cccc(Cl)c1Cl
InChI:
InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
Key Properties
Melting Point
52-53 °C @ Solvent: Ligroine
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 | 200.02 g/mol | CAS Common Chemistry |
| 200.02399999999997 g/mol | RDKit | |
| 198.959169076 g/mol | RDKit | |
| Canonical SMILES | N#CC(=O)C=1C=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=FIBBFBXFASKAON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-53 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,3-Dichloro-α-oxobenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.6996800000000007 | RDKit |
| Molar Refractivity | 46.40550000000001 | RDKit |
