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5-Amino-2-Bromopyridine
CAS: 13534-97-9 | C5H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13534-97-9
Molecular Formula:
C5H5BrN2
Molecular Mass:
173.01 g/mol
Names and Synonyms:
5-Amino-2-Bromopyridine
3-Pyridinamine, 6-bromo-
Pyridine, 5-amino-2-bromo-
6-Bromo-3-pyridinamine
2-Bromo-5-aminopyridine
5-Amino-2-bromopyridine
3-Amino-6-bromopyridine
6-Bromopyridin-3-ylamine
(2-Bromopyridin-5-yl)amine
6-Bromo-3-aminopyridine
2-Bromopyridin-5-amine
Identifiers:
SMILES:
Nc1ccc(Br)nc1
InChI:
InChI=1S/C5H5BrN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2
Key Properties
Boiling Point
177-178 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
77 °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 | 173.01 g/mol | CAS Common Chemistry |
| 173.01300000000003 g/mol | RDKit | |
| 171.96361026 g/mol | RDKit | |
| Boiling Point | 177-178 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=NC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2/c6-5-2-1-4(7)3-8-5/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XTHKRYHULUJQHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | 5-Amino-2-bromopyridine | 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 | 38.91 Ų | RDKit |
| LogP | 1.4263 | RDKit |
| Molar Refractivity | 36.3494 | RDKit |
