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Molecule
4-Bromo-1-Methyl-1H-Pyrazole
CAS: 15803-02-8 · C4H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15803-02-8
- Molecular Formula
- C4H5BrN2
- Molecular Mass
- 161.00 g/mol
Identifiers
CAS Registry Number
15803-02-8
SMILES
Cn1cc(Br)cn1
InChI Key
IXJSDKIJPVSPKF-UHFFFAOYSA-N
InChI
InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
Names and Synonyms
- 4-Bromo-1-Methyl-1H-Pyrazole Synonym
- 1H-Pyrazole, 4-bromo-1-methyl- Synonym
- Pyrazole, 4-bromo-1-methyl- Synonym
- 4-Bromo-1-methyl-1H-pyrazole Synonym
- 4-Bromo-1-methylpyrazole Synonym
- 1-Methyl-4-bromopyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.00 g/mol | CAS Common Chemistry |
| 161.002 g/mol | RDKit | |
| 162.01 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=NN(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXJSDKIJPVSPKF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-methyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.1826 | RDKit |
| 1.07 | chempirical lib | |
| Molar Refractivity | 30.90799999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 159.96361026 g/mol | RDKit |
| Boiling Point | 76-78 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 161.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H5BrN2.
