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4-Chloro-2-(1H-Pyrazol-3-Yl)Phenol
CAS: 18704-67-1 | C9H7ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18704-67-1
Molecular Formula:
C9H7ClN2O
Molecular Mass:
194.62 g/mol
Names and Synonyms:
4-Chloro-2-(1H-Pyrazol-3-Yl)Phenol
Phenol, 4-chloro-2-(1H-pyrazol-3-yl)-
Phenol, 4-chloro-2-pyrazol-3-yl-
Phenol, 4-chloro-2-[pyrazol-3(or 5)-yl]-
4-Chloro-2-(1H-pyrazol-3-yl)phenol
Mycanodin
4-Chloro-2-(3-pyrazolyl)phenol
Kr 104
Identifiers:
SMILES:
Oc1ccc(Cl)cc1-c1cc[nH]n1
InChI:
InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
Key Properties
Melting Point
150-152 °C @ Solvent: Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.62 g/mol | CAS Common Chemistry |
| 194.62100000000004 g/mol | RDKit | |
| 194.024690524 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC(O)=C(C1)C2=NNC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DMGLUMYOLOAXJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-152 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Chloro-2-(1H-pyrazol-3-yl)phenol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.91 Ų | RDKit |
| LogP | 2.4356999999999998 | RDKit |
| Molar Refractivity | 50.69850000000001 | RDKit |
