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Molecule
5-Bromo-4-Chloropyrimidine
CAS: 56181-39-6 · C4H2BrClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56181-39-6
- Molecular Formula
- C4H2BrClN2
- Molecular Mass
- 193.43 g/mol
Identifiers
CAS Registry Number
56181-39-6
SMILES
Clc1ncncc1Br
InChI Key
WTVLUSWQWGHYIS-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrClN2/c5-3-1-7-2-8-4(3)6/h1-2H
Names and Synonyms
- 5-Bromo-4-Chloropyrimidine Synonym
- Pyrimidine, 5-bromo-4-chloro- Synonym
- 5-Bromo-4-chloropyrimidine Synonym
- 4-Chloro-5-bromopyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.43 g/mol | CAS Common Chemistry |
| 193.43099999999998 g/mol | RDKit | |
| 193.431 g/mol | RDKit | |
| 193.428 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=CN=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrClN2/c5-3-1-7-2-8-4(3)6/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WTVLUSWQWGHYIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-4-chloropyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.8925 | RDKit |
| Molar Refractivity | 34.742000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.908987844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 193.43 g/mol. Edit any field — others recompute live.
