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Molecule
5-Bromo-3-Pyridinol
CAS: 74115-13-2 · C5H4BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74115-13-2
- Molecular Formula
- C5H4BrNO
- Molecular Mass
- 174.00 g/mol
Identifiers
CAS Registry Number
74115-13-2
SMILES
Oc1cncc(Br)c1
InChI Key
VNYBIBSZZDAEOK-UHFFFAOYSA-N
InChI
InChI=1S/C5H4BrNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
Names and Synonyms
- 5-Bromo-3-Pyridinol Synonym
- 3-Pyridinol, 5-bromo- Synonym
- 3-Hydroxyl-5-bromopyridine Synonym
- 5-Bromo-3-pyridinol Synonym
- 3-Bromo-5-hydroxypyridine Synonym
- 5-Bromo-3-hydroxypyridine Synonym
- 3-Bromopyridin-5-ol 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 | BrC1=CN=CC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrNO/c6-4-1-5(8)3-7-2-4/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=VNYBIBSZZDAEOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166.5-167.5 °C | CAS Common Chemistry |
| Name | 5-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 | 33.601800000000004 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
9
8
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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.
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MW = 174.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4BrNO.
