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Molecule
2,3-Dihydro-1H-Inden-1-One Oxime
CAS: 3349-60-8 · C9H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3349-60-8
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
3349-60-8
SMILES
ON=C1CCc2ccccc21
InChI Key
ATEGUFMEFAGONB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,5-6H2
Names and Synonyms
- 2,3-Dihydro-1H-Inden-1-One Oxime Synonym
- 1H-Inden-1-one, 2,3-dihydro-, oxime Synonym
- 1-Indanone, oxime Synonym
- 2,3-Dihydro-1H-inden-1-one oxime Synonym
- NSC 186236 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | ON=C1C=2C=CC=CC2CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-10-9-6-5-7-3-1-2-4-8(7)9/h1-4,11H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATEGUFMEFAGONB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 2,3-Dihydro-1H-inden-1-one oxime | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.8111 | RDKit |
| Molar Refractivity | 43.086500000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 147.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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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MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
