Back to Search
2,9-Dichloro-1,10-Phenanthroline
CAS: 29176-55-4 | C12H6Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29176-55-4
Molecular Formula:
C12H6Cl2N2
Molecular Mass:
249.10 g/mol
Names and Synonyms:
2,9-Dichloro-1,10-Phenanthroline
1,10-Phenanthroline, 2,9-dichloro-
2,9-Dichloro-1,10-phenanthroline
2,9-Dichloro-o-phenanthroline
VUF 7732
NSC 608430
Identifiers:
SMILES:
Clc1ccc2ccc3ccc(Cl)nc3c2n1
InChI:
InChI=1S/C12H6Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H
Key Properties
Melting Point
238-240 °C
CAS Common Chemistry
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 | 249.10 g/mol | CAS Common Chemistry |
| 249.1 g/mol | RDKit | |
| 247.990803552 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C2C(=CC1)C=CC=3C=CC(Cl)=NC32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6Cl2N2/c13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=DNKGIDURJINUOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C | CAS Common Chemistry |
| Name | 2,9-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 |
| LogP | 4.089800000000001 | RDKit |
| Molar Refractivity | 67.06400000000002 | RDKit |
