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Molecule
4-Chloro-2-(1H-Pyrazol-3-Yl)Phenol
CAS: 18704-67-1 · C9H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18704-67-1
- Molecular Formula
- C9H7ClN2O
- Molecular Mass
- 194.62 g/mol
Identifiers
CAS Registry Number
18704-67-1
SMILES
Oc1ccc(Cl)cc1-c1cc[nH]n1
InChI Key
DMGLUMYOLOAXJY-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Chloro-2-(1H-Pyrazol-3-Yl)Phenol Systematic Name
- Phenol, 4-chloro-2-(1H-pyrazol-3-yl)- Synonym
- Phenol, 4-chloro-2-pyrazol-3-yl- Synonym
- Phenol, 4-chloro-2-[pyrazol-3(or 5)-yl]- Synonym
- 4-Chloro-2-(1H-pyrazol-3-yl)phenol Synonym
- Mycanodin Synonym
- 4-Chloro-2-(3-pyrazolyl)phenol Synonym
- Kr 104 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.62 g/mol | CAS Common Chemistry |
| 194.62100000000004 g/mol | RDKit | |
| 194.621 g/mol | RDKit | |
| 195.626 g/mol | chempirical lib | |
| 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 |
| 44.26 Ų | chempirical lib | |
| LogP | 2.4356999999999998 | RDKit |
| 2.4357 | RDKit | |
| Molar Refractivity | 50.69850000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.024690524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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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MW = 194.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClN2O.
