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Molecule
2-Bromo-4,6-Diphenylpyrimidine
CAS: 56181-49-8 · C16H11BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56181-49-8
- Molecular Formula
- C16H11BrN2
- Molecular Mass
- 311.18 g/mol
Identifiers
CAS Registry Number
56181-49-8
SMILES
Brc1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChI Key
GPGIIKKUKINTGW-UHFFFAOYSA-N
InChI
InChI=1S/C16H11BrN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H
Names and Synonyms
- 2-Bromo-4,6-Diphenylpyrimidine Synonym
- Pyrimidine, 2-bromo-4,6-diphenyl- Synonym
- 2-Bromo-4,6-diphenylpyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.18 g/mol | CAS Common Chemistry |
| 311.182 g/mol | RDKit | |
| Canonical SMILES | BrC=1N=C(C=C(N1)C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H11BrN2/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=GPGIIKKUKINTGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4,6-diphenylpyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 4.573100000000003 | RDKit |
| 4.5731 | RDKit | |
| Molar Refractivity | 80.60400000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.01056045200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 311.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H11BrN2.
