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5-Chloro-1,3-Dimethyl-1H-Pyrazole
CAS: 54454-10-3 | C5H7ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54454-10-3
Molecular Formula:
C5H7ClN2
Molecular Weight:
130.578 g/mol
Names and Synonyms:
5-Chloro-1,3-Dimethyl-1H-Pyrazole
5-Chloro-1,3-dimethylpyrazole
5-Chloro-1,3-dimethyl-1H-pyrazole
1H-Pyrazole, 5-chloro-1,3-dimethyl-
Identifiers:
SMILES:
Cc1cc(Cl)n(C)n1
InChI:
InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.58 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| cas-boiling-point | 157.5 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC(=NN1C)C None | Legacy Database |
| cas-density | 1.1400 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7ClN2/c1-4-3-5(6)8(2)7-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DDUSLFAWARYAPR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Chloro-1,3-dimethyl-1H-pyrazole None | Legacy Database |
| LogP | 1.38192 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.578 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.029775904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.95499999999999 | RDKit |
