Back to Search
Molecule
4-(4-Chlorobenzoyl)Pyridine
CAS: 14548-48-2 · C12H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14548-48-2
- Molecular Formula
- C12H8ClNO
- Molecular Mass
- 217.65 g/mol
Identifiers
CAS Registry Number
14548-48-2
SMILES
O=C(c1ccncc1)c1ccc(Cl)cc1
InChI Key
YMTFKKLFLLAFNI-UHFFFAOYSA-N
InChI
InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H
Names and Synonyms
- 4-(4-Chlorobenzoyl)Pyridine Synonym
- Methanone, (4-chlorophenyl)-4-pyridinyl- Synonym
- Ketone, p-chlorophenyl 4-pyridyl Synonym
- (4-Chlorophenyl)-4-pyridinylmethanone Synonym
- 4-(p-Chlorobenzoyl)pyridine Synonym
- 4-(4-Chlorobenzoyl)pyridine Synonym
- 4-Chlorophenyl 4-pyridyl ketone Synonym
- NSC 76045 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.65 g/mol | CAS Common Chemistry |
| 217.655 g/mol | RDKit | |
| 217.652 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1C=CN=CC1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8ClNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YMTFKKLFLLAFNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C | CAS Common Chemistry |
| Name | 4-(4-Chlorobenzoyl)pyridine | 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 |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 217.65 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8ClNO.
