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2-Chloro-Β-Oxobenzenepropanenitrile
CAS: 40018-25-5 | C9H6ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40018-25-5
Molecular Formula:
C9H6ClNO
Molecular Mass:
179.61 g/mol
Names and Synonyms:
2-Chloro-Β-Oxobenzenepropanenitrile
Benzenepropanenitrile, 2-chloro-β-oxo-
Acetonitrile, (o-chlorobenzoyl)-
2-Chloro-β-oxobenzenepropanenitrile
o-Chlorophenacyl cyanide
o-Chloro-ω-cyanoacetophenone
o-Chlorobenzoylacetonitrile
(2-Chlorophenyl)cyanomethyl ketone
2-Chlorobenzoylacetonitrile
3-(2-Chlorophenyl)-3-oxopropanenitrile
3-Oxo-3-(2-chlorophenyl)propanenitrile
Identifiers:
SMILES:
N#CCC(=O)c1ccccc1Cl
InChI:
InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
Key Properties
Melting Point
101 °C @ Solvent: Ethanol
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 | 179.61 g/mol | CAS Common Chemistry |
| 179.60599999999997 g/mol | RDKit | |
| 179.013791492 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)C=1C=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SBSWHTFHLWSSQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 101 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chloro-β-oxobenzenepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.4363800000000007 | RDKit |
| Molar Refractivity | 46.012500000000024 | RDKit |
