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Molecule
4,7-Dihydroxy-1,10-Phenanthroline
CAS: 3922-40-5 · C12H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3922-40-5
- Molecular Formula
- C12H8N2O2
- Molecular Mass
- 212.21 g/mol
Identifiers
CAS Registry Number
3922-40-5
SMILES
O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12
InChI Key
SLIBCJURSADKPV-UHFFFAOYSA-N
InChI
InChI=1S/C12H8N2O2/c15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h1-6H,(H,13,15)(H,14,16)
Names and Synonyms
- 4,7-Dihydroxy-1,10-Phenanthroline Synonym
- 1,10-Phenanthroline-4,7-diol Synonym
- 4,7-Dihydroxy-1,10-phenanthroline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.21 g/mol | CAS Common Chemistry |
| 212.208 g/mol | RDKit | |
| Canonical SMILES | OC=1C=CN=C2C=3N=CC=C(O)C3C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O2/c15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11/h1-6H,(H,13,15)(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=SLIBCJURSADKPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 475 °C (decomp) | CAS Common Chemistry |
| Name | 4,7-Dihydroxy-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 65.72 Ų | RDKit |
| LogP | 1.3695999999999997 | RDKit |
| 1.3696 | RDKit | |
| Molar Refractivity | 62.69540000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 212.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8N2O2.
