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Molecule
3-Bromo-1,10-Phenanthroline
CAS: 66127-01-3 · C12H7BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 66127-01-3
- Molecular Formula
- C12H7BrN2
- Molecular Mass
- 259.11 g/mol
Identifiers
CAS Registry Number
66127-01-3
SMILES
Brc1cnc2c(ccc3cccnc32)c1
InChI Key
OADZHFGJIVKDJN-UHFFFAOYSA-N
InChI
InChI=1S/C12H7BrN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H
Names and Synonyms
- 3-Bromo-1,10-Phenanthroline Synonym
- 1,10-Phenanthroline, 3-bromo- Synonym
- 3-Bromo-1,10-phenanthroline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.11 g/mol | CAS Common Chemistry |
| 259.106 g/mol | RDKit | |
| 261.122 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NC2=C(C=CC3=CC=CN=C32)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7BrN2/c13-10-6-9-4-3-8-2-1-5-14-11(8)12(9)15-7-10/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=OADZHFGJIVKDJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | 3-Bromo-1,10-phenanthroline | 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 | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 3.5455000000000014 | RDKit |
| 3.5455 | RDKit | |
| Molar Refractivity | 64.74400000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.979260324 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 = 259.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H7BrN2.
