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Molecule
5-Bromo-4,6-Dichloropyrimidine
CAS: 68797-61-5 · C4HBrCl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68797-61-5
- Molecular Formula
- C4HBrCl2N2
- Molecular Mass
- 227.88 g/mol
Identifiers
CAS Registry Number
68797-61-5
SMILES
Clc1ncnc(Cl)c1Br
InChI Key
BKLHHTTZTSYHBV-UHFFFAOYSA-N
InChI
InChI=1S/C4HBrCl2N2/c5-2-3(6)8-1-9-4(2)7/h1H
Names and Synonyms
- 5-Bromo-4,6-Dichloropyrimidine Systematic Name
- Pyrimidine, 5-bromo-4,6-dichloro- Synonym
- 5-Bromo-4,6-dichloropyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.88 g/mol | CAS Common Chemistry |
| 227.876 g/mol | RDKit | |
| 227.87 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=NC(Cl)=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4HBrCl2N2/c5-2-3(6)8-1-9-4(2)7/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=BKLHHTTZTSYHBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75-76 °C | CAS Common Chemistry |
| Name | 5-Bromo-4,6-dichloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.5458999999999996 | RDKit |
| 2.5459 | RDKit | |
| Molar Refractivity | 39.752 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.870015492 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 = 227.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4HBrCl2N2.
