Back to Search
4-Bromopyridine
CAS: 1120-87-2 | C5H4BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-87-2
Molecular Formula:
C5H4BrN
Molecular Mass:
158.00 g/mol
Names and Synonyms:
4-Bromopyridine
Pyridine, 4-bromo-
4-Bromopyridine
Pyridin-4-yl bromide
Identifiers:
SMILES:
Brc1ccncc1
InChI:
InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H
Key Properties
Boiling Point
28-30 °C
CAS Common Chemistry
Melting Point
0.5 °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 | 158.00 g/mol | CAS Common Chemistry |
| 157.998 g/mol | RDKit | |
| 156.952711228 g/mol | RDKit | |
| Boiling Point | 28-30 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H4BrN/c6-5-1-3-7-4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=BSDGZUDFPKIYQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 0.5 °C | CAS Common Chemistry |
| Name | 4-Bromopyridine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 1.8440999999999996 | RDKit |
| Molar Refractivity | 31.936999999999998 | RDKit |
