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Molecule
5-(Chloromethyl)-1,3-Dimethyl-1H-Pyrazole
CAS: 852227-86-2 · C6H9ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 852227-86-2
- Molecular Formula
- C6H9ClN2
- Molecular Mass
- 144.61 g/mol
Identifiers
CAS Registry Number
852227-86-2
SMILES
Cc1cc(CCl)n(C)n1
InChI Key
SGEZKPNUNBVVLB-UHFFFAOYSA-N
InChI
InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3
Names and Synonyms
- 5-(Chloromethyl)-1,3-Dimethyl-1H-Pyrazole Systematic Name
- 1H-Pyrazole, 5-(chloromethyl)-1,3-dimethyl- Synonym
- 5-(Chloromethyl)-1,3-dimethyl-1H-pyrazole Synonym
- 5-(Chloromethyl)-1,3-dimethylpyrazole Synonym
- 5-Chloromethyl-1,3-dimethyl-1H-pyrazole Synonym
- 5-Chloromethyl-1,3-dimethyl-1H-pyrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.61 g/mol | CAS Common Chemistry |
| 144.60500000000002 g/mol | RDKit | |
| 144.605 g/mol | RDKit | |
| 145.61 g/mol | chempirical lib | |
| Canonical SMILES | ClCC1=CC(=NN1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9ClN2/c1-5-3-6(4-7)9(2)8-5/h3H,4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGEZKPNUNBVVLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(Chloromethyl)-1,3-dimethyl-1H-pyrazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.46732 | RDKit |
| 1.4673 | RDKit | |
| Molar Refractivity | 37.502 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 144.045425968 g/mol | RDKit |
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.
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MW = 144.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9ClN2.
