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Molecule
2-Bromo-3-Pyridinol
CAS: 6602-32-0 · C5H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6602-32-0
- Molecular Formula
- C5H4BrNO
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
6602-32-0
SMILES
Oc1cccnc1Br
InChI Key
YKHQFTANTNMYPP-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO/c6-5-4(8)2-1-3-7-5/h1-3,8H
Names and Synonyms
- 2-Bromo-3-Pyridinol Synonym
- 3-Pyridinol, 2-bromo- Synonym
- 2-Bromo-3-pyridinol Synonym
- 2-Bromo-3-hydroxypyridine Synonym
- SKF 75250 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.00 g/mol | CAS Common Chemistry |
| 173.997 g/mol | RDKit | |
| Canonical SMILES | BrC1=NC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-5-4(8)2-1-3-7-5/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=YKHQFTANTNMYPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186.5-187 °C | CAS Common Chemistry |
| Name | 2-Bromo-3-pyridinol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.120000000000005 Ų | RDKit |
| 33.12 Ų | RDKit | |
| 32.59 Ų | chempirical lib | |
| LogP | 1.5496999999999999 | RDKit |
| 1.5497 | RDKit | |
| Molar Refractivity | 33.6018 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
