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(±)-3-Phenyl-1-Indanone
CAS: 16618-72-7 | C15H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16618-72-7
Molecular Formula:
C15H12O
Molecular Mass:
208.26 g/mol
Names and Synonyms:
(±)-3-Phenyl-1-Indanone
1H-Inden-1-one, 2,3-dihydro-3-phenyl-
1-Indanone, 3-phenyl-
2,3-Dihydro-3-phenyl-1H-inden-1-one
3-Phenylindan-1-one
3-Phenylindanone
NSC 82364
(±)-3-Phenyl-1-indanone
3-Phenyl-2,3-dihydroinden-1-one
3-Phenyl-2,3-dihydro-1H-inden-1-one
Identifiers:
SMILES:
O=C1CC(c2ccccc2)c2ccccc21
InChI:
InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2
Key Properties
Boiling Point
180 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
77-78 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | CAS Common Chemistry |
| 208.088815004 g/mol | RDKit | |
| Boiling Point | 180 °C @ Press: 2 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(C=3C=CC=CC3)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H12O/c16-15-10-14(11-6-2-1-3-7-11)12-8-4-5-9-13(12)15/h1-9,14H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SIUOTMYWHGODQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77-78 °C | CAS Common Chemistry |
| Name | (±)-3-Phenyl-1-indanone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4049000000000023 | RDKit |
| Molar Refractivity | 63.67450000000004 | RDKit |
