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5-Bromopyrimidine
CAS: 4595-59-9 | C4H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4595-59-9
Molecular Formula:
C4H3BrN2
Molecular Mass:
158.99 g/mol
Names and Synonyms:
5-Bromopyrimidine
Pyrimidine, 5-bromo-
5-Bromopyrimidine
Identifiers:
SMILES:
Brc1cncnc1
InChI:
InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H
Key Properties
Boiling Point
60-80 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
71-73 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.99 g/mol | CAS Common Chemistry |
| 158.98600000000002 g/mol | RDKit | |
| 157.947960196 g/mol | RDKit | |
| Boiling Point | 60-80 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2/c5-4-1-6-3-7-2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GYCPLYCTMDTEPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C | CAS Common Chemistry |
| Name | 5-Bromopyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 |
| LogP | 1.2390999999999999 | RDKit |
| Molar Refractivity | 29.731999999999996 | RDKit |
