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Molecule
2-[(4-Chlorophenyl)Methyl]Pyridine
CAS: 4350-41-8 · C12H10ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4350-41-8
- Molecular Formula
- C12H10ClN
- Molecular Mass
- 203.67 g/mol
Identifiers
CAS Registry Number
4350-41-8
SMILES
Clc1ccc(Cc2ccccn2)cc1
InChI Key
XSVWMIMFDMJQRL-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClN/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9H2
Names and Synonyms
- 2-[(4-Chlorophenyl)Methyl]Pyridine Synonym
- Pyridine, 2-[(4-chlorophenyl)methyl]- Synonym
- Pyridine, 2-(p-chlorobenzyl)- Synonym
- 2-[(4-Chlorophenyl)methyl]pyridine Synonym
- 2-(4-Chlorobenzyl)pyridine Synonym
- 2-(p-Chlorobenzyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.67 g/mol | CAS Common Chemistry |
| 203.67200000000003 g/mol | RDKit | |
| 203.672 g/mol | RDKit | |
| 203.669 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1)CC2=NC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10ClN/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XSVWMIMFDMJQRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Chlorophenyl)methyl]pyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 3.325800000000001 | RDKit |
| 3.3258 | RDKit | |
| Molar Refractivity | 58.495000000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 203.050177 g/mol | RDKit |
| Boiling Point | 108-111 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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
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MW = 203.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10ClN.
