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Molecule
1-Phenylpyrazole
CAS: 1126-00-7 · C9H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1126-00-7
- Molecular Formula
- C9H8N2
- Molecular Mass
- 144.18 g/mol
Identifiers
CAS Registry Number
1126-00-7
SMILES
c1ccc(-n2cccn2)cc1
InChI Key
WITMXBRCQWOZPX-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
Names and Synonyms
- 1-Phenylpyrazole Systematic Name
- 1H-Pyrazole, 1-phenyl- Synonym
- Pyrazole, 1-phenyl- Synonym
- 1-Phenyl-1H-pyrazole Synonym
- 1-Phenylpyrazole Synonym
- N-Phenylpyrazole Synonym
- NSC 65588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.18 g/mol | CAS Common Chemistry |
| 144.177 g/mol | RDKit | |
| 145.185 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.0908 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 141-142 °C | CAS Common Chemistry |
| Canonical SMILES | N1=CC=CN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=WITMXBRCQWOZPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | 1-Phenylpyrazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 1.8722999999999999 | RDKit |
| 1.8723 | RDKit | |
| Molar Refractivity | 43.56400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.068748256 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.
External Resources
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MW = 144.18 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2.
