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5-Bromo-4(3H)-Pyrimidinone
CAS: 19808-30-1 | C4H3BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19808-30-1
Molecular Formula:
C4H3BrN2O
Molecular Mass:
174.99 g/mol
Names and Synonyms:
5-Bromo-4(3H)-Pyrimidinone
4(3H)-Pyrimidinone, 5-bromo-
4(1H)-Pyrimidinone, 5-bromo-
4-Pyrimidinol, 5-bromo-
5-Bromo-4(3H)-pyrimidinone
5-Bromo-4-hydroxypyrimidine
5-Bromopyrimidin-4(1H)-one
5-Bromopyrimidin-4-ol
5-Bromo-1H-pyrimidin-6-one
Identifiers:
SMILES:
Oc1ncncc1Br
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8)
Key Properties
Melting Point
199-200 °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 | 174.99 g/mol | CAS Common Chemistry |
| 174.98499999999999 g/mol | RDKit | |
| 173.942874816 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=NC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2O/c5-3-1-6-2-7-4(3)8/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=CLJIGLPOBRSBNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199-200 °C | CAS Common Chemistry |
| Name | 5-Bromo-4(3H)-pyrimidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 0.9446999999999999 | RDKit |
| Molar Refractivity | 31.396799999999995 | RDKit |
