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4,7-Dihydroxy-1,10-Phenanthroline
CAS: 3922-40-5 | C12H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3922-40-5
Molecular Formula:
C12H8N2O2
Molecular Mass:
212.21 g/mol
Names and Synonyms:
4,7-Dihydroxy-1,10-Phenanthroline
1,10-Phenanthroline-4,7-diol
4,7-Dihydroxy-1,10-phenanthroline
Identifiers:
SMILES:
O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12
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)
Key Properties
Melting Point
475 °C (decomp)
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 | 212.21 g/mol | CAS Common Chemistry |
| 212.208 g/mol | RDKit | |
| 212.058577496 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 |
| Molar Refractivity | 62.69540000000001 | RDKit |
