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(4-Chlorophenyl)-2-Pyridinylmethanone
CAS: 6318-51-0 | C12H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6318-51-0
Molecular Formula:
C12H8ClNO
Molecular Mass:
217.65 g/mol
Names and Synonyms:
(4-Chlorophenyl)-2-Pyridinylmethanone
Methanone, (4-chlorophenyl)-2-pyridinyl-
Ketone, p-chlorophenyl 2-pyridyl
(4-Chlorophenyl)-2-pyridinylmethanone
2-(p-Chlorobenzoyl)pyridine
2-(4-Chlorobenzoyl)pyridine
NSC 31646
Identifiers:
SMILES:
O=C(c1ccc(Cl)cc1)c1ccccn1
InChI:
InChI=1S/C12H8ClNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H
Key Properties
Boiling Point
160 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
64 °C @ Solvent: Ligroine
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 | 217.65 g/mol | CAS Common Chemistry |
| 217.65500000000003 g/mol | RDKit | |
| 217.029441556 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| 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 |
| LogP | 2.966000000000001 | RDKit |
| Molar Refractivity | 59.121500000000026 | RDKit |
