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Molecule
1,10-Phenanthroline, Hydrochloride (1:1)
CAS: 3829-86-5 · C12H9ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3829-86-5
- Molecular Formula
- C12H9ClN2
- Molecular Mass
- 216.67 g/mol
Identifiers
CAS Registry Number
3829-86-5
SMILES
Cl.c1cnc2c(c1)ccc1cccnc12
InChI Key
QPXDKQBBJCTNOY-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2.ClH/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H
Names and Synonyms
- 1,10-Phenanthroline, Hydrochloride (1:1) Synonym
- 1,10-Phenanthroline, hydrochloride (1:1) Synonym
- 1,10-Phenanthroline, monohydrochloride Synonym
- 1,10-Phenanthroline hydrochloride Synonym
- 1,10-Diazaphenanthrene hydrochloride Synonym
- NSC 4265 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.67 g/mol | CAS Common Chemistry |
| 216.67100000000002 g/mol | RDKit | |
| 216.671 g/mol | RDKit | |
| 216.668 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1C=CC=C2C=CC=3C=CC=NC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2.ClH/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QPXDKQBBJCTNOY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | 1,10-Phenanthroline, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.2048000000000014 | RDKit |
| 3.2048 | RDKit | |
| Molar Refractivity | 64.29200000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.045425968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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.
External Resources
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MW = 216.67 g/mol. Edit any field — others recompute live.
