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Molecule
1,7-Phenanthroline
CAS: 230-46-6 · C12H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 230-46-6
- Molecular Formula
- C12H8N2
- Molecular Mass
- 180.21 g/mol
Identifiers
CAS Registry Number
230-46-6
SMILES
c1cnc2c(c1)ccc1ncccc12
InChI Key
OZKOMUDCMCEDTM-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H
Names and Synonyms
- 1,7-Phenanthroline Systematic Name
- 1,7-Phenanthroline Synonym
- m-Phenanthroline Synonym
- 4,10-Phenanthroline Synonym
- Pyrido[2,3-f]quinoline Synonym
- 1,5-Diazaphenanthrene Synonym
- NSC 35679 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.21 g/mol | CAS Common Chemistry |
| 180.20999999999998 g/mol | RDKit | |
| Boiling Point | 360 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CC=2C1=CC=C3C=CC=NC32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2/c1-3-9-5-6-11-10(4-2-7-13-11)12(9)14-8-1/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=OZKOMUDCMCEDTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 1,7-Phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 2.7830000000000004 | RDKit |
| 2.783 | RDKit | |
| Molar Refractivity | 57.044000000000025 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.068748256 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 = 180.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2.
