Back to Search
1-Phenylpyrazole
CAS: 1126-00-7 | C9H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-00-7
Molecular Formula:
C9H8N2
Molecular Weight:
144.177 g/mol
Names and Synonyms:
1-Phenylpyrazole
NSC 65588
N-Phenylpyrazole
1-Phenylpyrazole
1-Phenyl-1H-pyrazole
Pyrazole, 1-phenyl-
1H-Pyrazole, 1-phenyl-
Identifiers:
SMILES:
c1ccc(-n2cccn2)cc1
InChI:
InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
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 | 144.177 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.068748256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.82 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.8722999999999999 | RDKit |
| molecular_mass | 144.18 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 141-142 °C None | Legacy Database |
| cas-canonical-smile | N1=CC=CN1C=2C=CC=CC2 None | Legacy Database |
| cas-density | 1.0908 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H None | Legacy Database |
| cas-inchi-key | InChIKey=WITMXBRCQWOZPX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 138 °C None | Legacy Database |
| cas-name | 1-Phenylpyrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.56400000000002 | RDKit |
