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5-Bromo-2(1H)-Pyrimidinone
CAS: 38353-06-9 | C4H3BrN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38353-06-9
Molecular Formula:
C4H3BrN2O
Molecular Mass:
174.99 g/mol
Names and Synonyms:
5-Bromo-2(1H)-Pyrimidinone
2(1H)-Pyrimidinone, 5-bromo-
2-Pyrimidinol, 5-bromo-
5-Bromo-2(1H)-pyrimidinone
5-Bromo-2-hydroxypyrimidine
5-Bromo-2-pyrimidinone
2-Oxo-5-bromopyrimidine
NSC 528730
2-Hydroxy-5-bromopyrimidine
5-Bromo-1H-pyrimidin-2-one
5-Bromopyrimidin-2-ol
Identifiers:
SMILES:
Oc1ncc(Br)cn1
InChI:
InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
Key Properties
Melting Point
241-243 °C @ Solvent: Water
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
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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 |
| 174.985 g/mol | RDKit | |
| 173.942874816 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC(Br)=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VTUDATOSQGYWML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241-243 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromo-2(1H)-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 |
