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4-Bromopyrazole
CAS: 2075-45-8 | C3H3BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2075-45-8
Molecular Formula:
C3H3BrN2
Molecular Mass:
146.98 g/mol
Names and Synonyms:
4-Bromopyrazole
1H-Pyrazole, 4-bromo-
Pyrazole, 4-bromo-
4-Bromo-1H-pyrazole
4-Bromopyrazole
NSC 522023
Identifiers:
SMILES:
Brc1cn[nH]c1
InChI:
InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
Key Properties
Melting Point
94-96 °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 | 146.98 g/mol | CAS Common Chemistry |
| 146.975 g/mol | RDKit | |
| 145.947960196 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=NNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=WVGCPEDBFHEHEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C | CAS Common Chemistry |
| Name | 4-Bromopyrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 1.1722 | RDKit |
| Molar Refractivity | 26.287699999999997 | RDKit |
