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Molecule
5,6-Dimethyl-1,10-Phenanthroline
CAS: 3002-81-1 · C14H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3002-81-1
- Molecular Formula
- C14H12N2
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
3002-81-1
SMILES
Cc1c(C)c2cccnc2c2ncccc12
InChI Key
BRPQDJPJBCQFSR-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13/h3-8H,1-2H3
Names and Synonyms
- 5,6-Dimethyl-1,10-Phenanthroline Synonym
- 1,10-Phenanthroline, 5,6-dimethyl- Synonym
- 5,6-Dimethyl-1,10-phenanthroline Synonym
- 5,6-Dimethyl-o-phenanthroline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.26399999999998 g/mol | RDKit | |
| 208.264 g/mol | RDKit | |
| Canonical SMILES | N1=CC=CC=2C1=C3N=CC=CC3=C(C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2/c1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13/h3-8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BRPQDJPJBCQFSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-266 °C | CAS Common Chemistry |
| Name | 5,6-Dimethyl-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.399840000000002 | RDKit |
| 3.3998 | RDKit | |
| Molar Refractivity | 66.51800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 208.100048384 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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12N2.
