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3-Phenylpyrazole
CAS: 2458-26-6 | C9H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2458-26-6
Molecular Formula:
C9H8N2
Molecular Mass:
144.18 g/mol
Names and Synonyms:
3-Phenylpyrazole
1H-Pyrazole, 3-phenyl-
Pyrazole, 3-phenyl-
Pyrazole, 3(or 5)-phenyl-
3-Phenyl-1H-pyrazole
3-Phenylpyrazole
5-Phenyl-1H-pyrazole
5-Phenylpyrazole
Identifiers:
SMILES:
c1ccc(-c2cc[nH]n2)cc1
InChI:
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)
Key Properties
Boiling Point
189-196 °C @ Press: 20 Torr
CAS Common Chemistry
Melting Point
78 °C
CAS Common Chemistry
Density
1.10 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.18 g/mol | CAS Common Chemistry |
| 144.177 g/mol | RDKit | |
| 144.068748256 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1037 g/cm3 @ Temp: 18.9 °C | CAS Common Chemistry | |
| Boiling Point | 189-196 °C @ Press: 20 Torr | CAS Common Chemistry |
| Canonical SMILES | N=1NC=CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OEDUIFSDODUDRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78 °C | CAS Common Chemistry |
| Name | 3-Phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.0766999999999998 | RDKit |
| Molar Refractivity | 44.02370000000002 | RDKit |
