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Molecule
1-Benzyl-1H-Indazol-3-Ol
CAS: 2215-63-6 · C14H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2215-63-6
- Molecular Formula
- C14H12N2O
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
2215-63-6
SMILES
Oc1nn(Cc2ccccc2)c2ccccc12
InChI Key
SXPJFDSMKWLOAB-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17)
Names and Synonyms
- 1-Benzyl-1H-Indazol-3-Ol Systematic Name
- 3H-Indazol-3-one, 1,2-dihydro-1-(phenylmethyl)- Synonym
- 1H-Indazol-3-ol, 1-benzyl- Synonym
- 3-Indazolinone, 1-benzyl- Synonym
- 1,2-Dihydro-1-(phenylmethyl)-3H-indazol-3-one Synonym
- 1-Benzyl-3-hydroxy-1H-indazole Synonym
- 1-Benzyl-3-hydroxyindazole Synonym
- 1-Benzyl-1H-indazolone Synonym
- 1-Benzyl-1H-indazol-3-ol Synonym
- 3-Hydroxy-1-benzyl-1H-indazole Synonym
- 1-Benzyl-1H-indazol-3-one Synonym
- 1-Benzyl-3-indazolinone Synonym
- 1-Benzyl-3-indazolone Synonym
- 1-Benzyl-1,2-dihydro-3H-indazol-3-one Synonym
- NSC 247064 Synonym
- 1-Benzyl-2H-indazol-3-one Synonym
- 1-Benzyl-1H-indazol-3(2H)-one Synonym
- 1-Benzyl-2,3-dihydro-1H-indazol-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.263 g/mol | RDKit | |
| 225.271 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC12)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O/c17-14-12-8-4-5-9-13(12)16(15-14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=SXPJFDSMKWLOAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | 1-Benzyl-1H-indazol-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 38.050000000000004 Ų | RDKit |
| 38.05 Ų | RDKit | |
| LogP | 2.7902000000000013 | RDKit |
| 2.7902 | RDKit | |
| Molar Refractivity | 66.94180000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| Exact Mass | 224.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 224.26 g/mol. Edit any field — others recompute live.
