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Molecule
2-Chloro-Β-Oxobenzenepropanenitrile
CAS: 40018-25-5 · C9H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40018-25-5
- Molecular Formula
- C9H6ClNO
- Molecular Mass
- 179.61 g/mol
Identifiers
CAS Registry Number
40018-25-5
SMILES
N#CCC(=O)c1ccccc1Cl
InChI Key
SBSWHTFHLWSSQS-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
Names and Synonyms
- 2-Chloro-Β-Oxobenzenepropanenitrile Synonym
- Benzenepropanenitrile, 2-chloro-β-oxo- Synonym
- Acetonitrile, (o-chlorobenzoyl)- Synonym
- 2-Chloro-β-oxobenzenepropanenitrile Synonym
- o-Chlorophenacyl cyanide Synonym
- o-Chloro-ω-cyanoacetophenone Synonym
- o-Chlorobenzoylacetonitrile Synonym
- (2-Chlorophenyl)cyanomethyl ketone Synonym
- 2-Chlorobenzoylacetonitrile Synonym
- 3-(2-Chlorophenyl)-3-oxopropanenitrile Synonym
- 3-Oxo-3-(2-chlorophenyl)propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.61 g/mol | CAS Common Chemistry |
| 179.60599999999997 g/mol | RDKit | |
| 179.606 g/mol | RDKit | |
| 179.603 g/mol | chempirical lib | |
| 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 |
| 2.4364 | RDKit | |
| Molar Refractivity | 46.012500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 179.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 179.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClNO.
