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Molecule
1,10-Phenanthroline, Monohydrate
CAS: 5144-89-8 · C12H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5144-89-8
- Molecular Formula
- C12H10N2O
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
5144-89-8
SMILES
O.c1cnc2c(c1)ccc1cccnc12
InChI Key
PPQJCISYYXZCAE-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2
Names and Synonyms
- 1,10-Phenanthroline, Monohydrate Systematic Name
- 1,10-Phenanthroline, hydrate (1:1) Synonym
- 1,10-Phenanthroline, monohydrate Synonym
- 4,5-Phenanthroline monohydrate Synonym
- o-Phenanthroline monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.225 g/mol | RDKit | |
| Canonical SMILES | O.N=1C=CC=C2C=CC=3C=CC=NC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-8H;1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PPQJCISYYXZCAE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,10-Phenanthroline, monohydrate | 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 | 57.28 Ų | RDKit |
| LogP | 1.9582999999999995 | RDKit |
| 1.9583 | RDKit | |
| Molar Refractivity | 60.65780000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.07931294 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 = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O.
