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Molecule
3-Bromo-4-Pyridinol
CAS: 36953-41-0 · C5H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36953-41-0
- Molecular Formula
- C5H4BrNO
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
36953-41-0
SMILES
O=c1cc[nH]cc1Br
InChI Key
JWHZKNRXTDYNJO-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8)
Names and Synonyms
- 3-Bromo-4-Pyridinol Systematic Name
- 4-Pyridinol, 3-bromo- Synonym
- 3-Bromo-4-pyridinol Synonym
- 3-Bromo-4-hydroxypyridine Synonym
- 3-Bromo-1H-pyridin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 173.99699999999999 g/mol | RDKit | |
| 173.997 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NC=CC1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-4-3-7-2-1-5(4)8/h1-3H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=JWHZKNRXTDYNJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 1.1374 | RDKit |
| 1.05 | chempirical lib | |
| Molar Refractivity | 34.762699999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 172.947625848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 174.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrNO.
