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5-Bromo-3-Pyridinol
CAS: 74115-13-2 | C5H4BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
74115-13-2
Molecular Formula:
C5H4BrNO
Molecular Mass:
174.00 g/mol
Names and Synonyms:
5-Bromo-3-Pyridinol
3-Pyridinol, 5-bromo-
3-Hydroxyl-5-bromopyridine
5-Bromo-3-pyridinol
3-Bromo-5-hydroxypyridine
5-Bromo-3-hydroxypyridine
3-Bromopyridin-5-ol
Identifiers:
SMILES:
Oc1cncc(Br)c1
InChI:
InChI=1S/C5H4BrNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
Key Properties
Melting Point
166.5-167.5 °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 | 174.00 g/mol | CAS Common Chemistry |
| 173.99699999999999 g/mol | RDKit | |
| 172.947625848 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 |
| LogP | 1.5496999999999999 | RDKit |
| Molar Refractivity | 33.601800000000004 | RDKit |
