Back to Search
Molecule
4′-Chloro-2,2′:6′,2′′-Terpyridine
CAS: 128143-89-5 · C15H10ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 128143-89-5
- Molecular Formula
- C15H10ClN3
- Molecular Mass
- 267.72 g/mol
Identifiers
CAS Registry Number
128143-89-5
SMILES
Clc1cc(-c2ccccn2)nc(-c2ccccn2)c1
InChI Key
AHEMFMCEBIJRMU-UHFFFAOYSA-N
InChI
InChI=1S/C15H10ClN3/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H
Names and Synonyms
- 4′-Chloro-2,2′:6′,2′′-Terpyridine Synonym
- 2,2′:6′,2′′-Terpyridine, 4′-chloro- Synonym
- 4′-Chloro-2,2′:6′,2′′-terpyridine Synonym
- 4′-Chloro-2,2,2′:6′,2′′-terpyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.72 g/mol | CAS Common Chemistry |
| 267.719 g/mol | RDKit | |
| 267.716 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(N=C(C1)C=2N=CC=CC2)C3=NC=CC=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10ClN3/c16-11-9-14(12-5-1-3-7-17-12)19-15(10-11)13-6-2-4-8-18-13/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=AHEMFMCEBIJRMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149-152 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4′-Chloro-2,2′:6′,2′′-terpyridine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | 3.8590000000000027 | RDKit |
| 3.859 | RDKit | |
| Molar Refractivity | 75.70900000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 267.05632499999996 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 = 267.72 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10ClN3.
