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4-Chloro-2-Phenylpyridine
CAS: 57311-18-9 | C11H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57311-18-9
Molecular Formula:
C11H8ClN
Molecular Mass:
189.64 g/mol
Names and Synonyms:
4-Chloro-2-Phenylpyridine
Pyridine, 4-chloro-2-phenyl-
4-Chloro-2-phenylpyridine
2-Phenyl-4-chloropyridine
Identifiers:
SMILES:
Clc1ccnc(-c2ccccc2)c1
InChI:
InChI=1S/C11H8ClN/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H
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 | 189.64 g/mol | CAS Common Chemistry |
| 189.645 g/mol | RDKit | |
| 189.034526936 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CN=C(C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8ClN/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=BFRWDRFLYBYSFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-2-phenylpyridine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 3.402000000000001 | RDKit |
| Molar Refractivity | 54.68300000000003 | RDKit |
