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Molecule
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
Identifiers
CAS Registry Number
2458-26-6
SMILES
c1ccc(-c2cc[nH]n2)cc1
InChI Key
OEDUIFSDODUDRK-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-7-10-11-9/h1-7H,(H,10,11)
Names and Synonyms
- 3-Phenylpyrazole Synonym
- 1H-Pyrazole, 3-phenyl- Synonym
- Pyrazole, 3-phenyl- Synonym
- Pyrazole, 3(or 5)-phenyl- Synonym
- 3-Phenyl-1H-pyrazole Synonym
- 3-Phenylpyrazole Synonym
- 5-Phenyl-1H-pyrazole Synonym
- 5-Phenylpyrazole 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 | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1037 g/cm3 @ 18.9 °C | 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 |
| 2.0767 | RDKit | |
| Molar Refractivity | 44.02370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.068748256 g/mol | RDKit |
| Boiling Point | 189-196 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 144.18 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2.
