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Molecule
4,4′-Dibromo-2,2′-Bipyridine
CAS: 18511-71-2 · C10H6Br2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18511-71-2
- Molecular Formula
- C10H6Br2N2
- Molecular Mass
- 313.98 g/mol
Identifiers
CAS Registry Number
18511-71-2
SMILES
Brc1ccnc(-c2cc(Br)ccn2)c1
InChI Key
KIIHBDSNVJRWFY-UHFFFAOYSA-N
InChI
InChI=1S/C10H6Br2N2/c11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10/h1-6H
Names and Synonyms
- 4,4′-Dibromo-2,2′-Bipyridine Systematic Name
- 2,2′-Bipyridine, 4,4′-dibromo- Synonym
- 4,4′-Dibromo-2,2′-bipyridine Synonym
- 4,4′-Dibromo-2,2′-dipyridine Synonym
- 4,4′-Bromo-2,2′-bipyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.98 g/mol | CAS Common Chemistry |
| 313.97999999999996 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CN=C(C1)C=2N=CC=C(Br)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6Br2N2/c11-7-1-3-13-9(5-7)10-6-8(12)2-4-14-10/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=KIIHBDSNVJRWFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 4,4′-Dibromo-2,2′-bipyridine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 3.6686000000000014 | RDKit |
| 3.6686 | RDKit | |
| Molar Refractivity | 62.868000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 311.88977239200005 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.
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MW = 313.98 g/mol. Edit any field — others recompute live.
