Back to Search
4-Chloropyrazole
CAS: 15878-00-9 | C3H3ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15878-00-9
Molecular Formula:
C3H3ClN2
Molecular Weight:
102.52399999999999 g/mol
Names and Synonyms:
4-Chloropyrazole
1H-Pyrazole, 4-chloro-
Pyrazole, 4-chloro-
4-Chloro-1H-pyrazole
4-Chloropyrazole
Identifiers:
SMILES:
Clc1cn[nH]c1
InChI:
InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.52399999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.99847577599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 28.68 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0631 | RDKit |
| molecular_mass | 102.52 g/mol | Legacy Database |
| cas-canonical-smile | ClC=1C=NNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=BADSZRMNXWLUKO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71-73 °C None | Legacy Database |
| cas-name | 4-Chloropyrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.5977 | RDKit |
