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Molecule
5-(4-Bromophenyl)-4,6-Dichloropyrimidine
CAS: 146533-41-7 · C10H5BrCl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 146533-41-7
- Molecular Formula
- C10H5BrCl2N2
- Molecular Mass
- 303.97 g/mol
Identifiers
CAS Registry Number
146533-41-7
SMILES
Clc1ncnc(Cl)c1-c1ccc(Br)cc1
InChI Key
WEEFLZORZXLIJE-UHFFFAOYSA-N
InChI
InChI=1S/C10H5BrCl2N2/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H
Names and Synonyms
- 5-(4-Bromophenyl)-4,6-Dichloropyrimidine Synonym
- Pyrimidine, 5-(4-bromophenyl)-4,6-dichloro- Synonym
- 5-(4-Bromophenyl)-4,6-dichloropyrimidine Synonym
- 4,6-Dichloro-5-(4-bromophenyl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=WEEFLZORZXLIJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 303.97 g/mol | CAS Common Chemistry |
| 303.97400000000005 g/mol | RDKit | |
| 303.974 g/mol | RDKit | |
| 303.968 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=CN=C(Cl)C1C2=CC=C(Br)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5BrCl2N2/c11-7-3-1-6(2-4-7)8-9(12)14-5-15-10(8)13/h1-5H | CAS Common Chemistry |
| Name | 5-(4-Bromophenyl)-4,6-dichloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.212900000000001 | RDKit |
| 4.2129 | RDKit | |
| Molar Refractivity | 65.18800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.90131562 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 303.97 g/mol. Edit any field — others recompute live.
