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4-Bromo-3-Methyl-1H-Pyrazole
CAS: 13808-64-5 | C4H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13808-64-5
Molecular Formula:
C4H5BrN2
Molecular Mass:
161.00 g/mol
Names and Synonyms:
4-Bromo-3-Methyl-1H-Pyrazole
1H-Pyrazole, 4-bromo-3-methyl-
Pyrazole, 4-bromo-3-methyl-
4-Bromo-3-methyl-1H-pyrazole
4-Bromo-3-methylpyrazole
3-Methyl-4-bromopyrazole
NSC 50563
Identifiers:
SMILES:
Cc1n[nH]cc1Br
InChI:
InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7)
Key Properties
Melting Point
76.5 °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 | 161.00 g/mol | CAS Common Chemistry |
| 161.00199999999998 g/mol | RDKit | |
| 159.96361026 g/mol | RDKit | |
| Canonical SMILES | BrC1=CNN=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrN2/c1-3-4(5)2-6-7-3/h2H,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=IXQPRETWBGVNPJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-methyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.4806199999999998 | RDKit |
| Molar Refractivity | 31.024699999999996 | RDKit |
