Back to Search
Molecule
2-Indanone, Oxime
CAS: 3349-63-1 · C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3349-63-1
- Molecular Formula
- C9H9NO
- Molecular Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
3349-63-1
SMILES
ON=C1Cc2ccccc2C1
InChI Key
UJLFLOAXKVGYIA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2
Names and Synonyms
- 2-Indanone, Oxime Synonym
- 2H-Inden-2-one, 1,3-dihydro-, oxime Synonym
- 2-Indanone, oxime Synonym
- NSC 54456 Synonym
- NSC 62556 Synonym
- 1H-Inden-2(3H)-one oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.17699999999996 g/mol | RDKit | |
| 147.177 g/mol | RDKit | |
| Canonical SMILES | ON=C1CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c11-10-9-5-7-3-1-2-4-8(7)6-9/h1-4,11H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UJLFLOAXKVGYIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153-154 °C | CAS Common Chemistry |
| Name | 2-Indanone, 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 | 1.6154 | RDKit |
| Molar Refractivity | 43.07150000000002 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
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NO.
