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Molecule
2,3-Dichloro-Α-Oxobenzeneacetonitrile
CAS: 77668-42-9 · C8H3Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 77668-42-9
- Molecular Formula
- C8H3Cl2NO
- Molecular Mass
- 200.02 g/mol
Identifiers
CAS Registry Number
77668-42-9
SMILES
N#CC(=O)c1cccc(Cl)c1Cl
InChI Key
FIBBFBXFASKAON-UHFFFAOYSA-N
InChI
InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
Names and Synonyms
- 2,3-Dichloro-Α-Oxobenzeneacetonitrile Synonym
- Benzeneacetonitrile, 2,3-dichloro-α-oxo- Synonym
- 2,3-Dichloro-α-oxobenzeneacetonitrile Synonym
- 2,3-Dichlorobenzoyl cyanide Synonym
- 2,3-Dichlorobenzoyl nitrile Synonym
- 2-(2,3-Dichlorophenyl)-2-oxoacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.02 g/mol | CAS Common Chemistry |
| 200.02399999999997 g/mol | RDKit | |
| 200.024 g/mol | RDKit | |
| 200.018 g/mol | chempirical lib | |
| 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 |
| 2.6997 | RDKit | |
| Molar Refractivity | 46.40550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.959169076 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 200.02 g/mol. Edit any field — others recompute live.
