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Molecule
4-Chloro-2-Phenylpyridine
CAS: 57311-18-9 · C11H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 57311-18-9
- Molecular Formula
- C11H8ClN
- Molecular Mass
- 189.64 g/mol
Identifiers
CAS Registry Number
57311-18-9
SMILES
Clc1ccnc(-c2ccccc2)c1
InChI Key
BFRWDRFLYBYSFX-UHFFFAOYSA-N
InChI
InChI=1S/C11H8ClN/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H
Names and Synonyms
- 4-Chloro-2-Phenylpyridine Systematic Name
- Pyridine, 4-chloro-2-phenyl- Synonym
- 4-Chloro-2-phenylpyridine Synonym
- 2-Phenyl-4-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.64 g/mol | CAS Common Chemistry |
| 189.645 g/mol | RDKit | |
| 189.642 g/mol | chempirical lib | |
| 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 3.402000000000001 | RDKit |
| 3.402 | RDKit | |
| Molar Refractivity | 54.68300000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.034526936 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 189.64 g/mol. Edit any field — others recompute live.
