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Molecule
(4-Chlorophenyl)-2-Pyridinylmethanone
CAS: 6318-51-0 · C12H8ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6318-51-0
- Molecular Formula
- C12H8ClNO
- Molecular Mass
- 217.65 g/mol
Identifiers
CAS Registry Number
6318-51-0
SMILES
O=C(c1ccc(Cl)cc1)c1ccccn1
InChI Key
KHXSJSBQIWAIEG-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H
Names and Synonyms
- (4-Chlorophenyl)-2-Pyridinylmethanone Common Name
- Methanone, (4-chlorophenyl)-2-pyridinyl- Synonym
- Ketone, p-chlorophenyl 2-pyridyl Synonym
- (4-Chlorophenyl)-2-pyridinylmethanone Synonym
- 2-(p-Chlorobenzoyl)pyridine Synonym
- 2-(4-Chlorobenzoyl)pyridine Synonym
- NSC 31646 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.65 g/mol | CAS Common Chemistry |
| 217.65500000000003 g/mol | RDKit | |
| 217.655 g/mol | RDKit | |
| 217.652 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=NC=CC=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KHXSJSBQIWAIEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | (4-Chlorophenyl)-2-pyridinylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 29.96 Ų | RDKit |
| 29.43 Ų | chempirical lib | |
| LogP | 2.966000000000001 | RDKit |
| 2.966 | RDKit | |
| Molar Refractivity | 59.121500000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.029441556 g/mol | RDKit |
| Boiling Point | 160 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 217.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8ClNO.
