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5-Bromo-1,3-Dimethyl-1H-Pyrazole
CAS: 5744-70-7 | C5H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5744-70-7
Molecular Formula:
C5H7BrN2
Molecular Mass:
175.03 g/mol
Names and Synonyms:
5-Bromo-1,3-Dimethyl-1H-Pyrazole
1H-Pyrazole, 5-bromo-1,3-dimethyl-
Pyrazole, 5-bromo-1,3-dimethyl-
5-Bromo-1,3-dimethyl-1H-pyrazole
5-Bromo-1,3-dimethylpyrazole
Identifiers:
SMILES:
Cc1cc(Br)n(C)n1
InChI:
InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
Key Properties
Boiling Point
90 °C @ Press: 30 Torr
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 | 175.03 g/mol | CAS Common Chemistry |
| 175.02900000000002 g/mol | RDKit | |
| 173.979260324 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC(=NN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MGDIZQXZNAILTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-1,3-dimethyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.4910199999999998 | RDKit |
| Molar Refractivity | 35.644999999999996 | RDKit |
