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Molecule
4,7-Dichloro-1,10-Phenanthroline
CAS: 5394-23-0 · C12H6Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5394-23-0
- Molecular Formula
- C12H6Cl2N2
- Molecular Mass
- 249.10 g/mol
Identifiers
CAS Registry Number
5394-23-0
SMILES
Clc1ccnc2c1ccc1c(Cl)ccnc12
InChI Key
GIEQBYJCGYHHSU-UHFFFAOYSA-N
InChI
InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H
Names and Synonyms
- 4,7-Dichloro-1,10-Phenanthroline Synonym
- 1,10-Phenanthroline, 4,7-dichloro- Synonym
- 4,7-Dichloro-1,10-phenanthroline Synonym
- 4,7-Dichloro-o-phenanthroline Synonym
- NSC 626 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.10 g/mol | CAS Common Chemistry |
| 249.1 g/mol | RDKit | |
| 249.094 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CN=C2C=3N=CC=C(Cl)C3C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Cl2N2/c13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=GIEQBYJCGYHHSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249-250 °C | CAS Common Chemistry |
| Name | 4,7-Dichloro-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 4.089800000000001 | RDKit |
| 4.0898 | RDKit | |
| Molar Refractivity | 67.06400000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.990803552 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
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MW = 249.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H6Cl2N2.
