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Molecule
(±)-3-Phenyl-1-Indanone
CAS: 16618-72-7 · C15H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16618-72-7
- Molecular Formula
- C15H12O
- Molecular Mass
- 208.26 g/mol
Identifiers
CAS Registry Number
16618-72-7
SMILES
O=C1CC(c2ccccc2)c2ccccc21
InChI Key
SIUOTMYWHGODQX-UHFFFAOYSA-N
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
Names and Synonyms
- (±)-3-Phenyl-1-Indanone Common Name
- 1H-Inden-1-one, 2,3-dihydro-3-phenyl- Synonym
- 1-Indanone, 3-phenyl- Synonym
- 2,3-Dihydro-3-phenyl-1H-inden-1-one Synonym
- 3-Phenylindan-1-one Synonym
- 3-Phenylindanone Synonym
- NSC 82364 Synonym
- (±)-3-Phenyl-1-indanone Synonym
- 3-Phenyl-2,3-dihydroinden-1-one Synonym
- 3-Phenyl-2,3-dihydro-1H-inden-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.26 g/mol | 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 |
| 3.4049 | RDKit | |
| Molar Refractivity | 63.67450000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 208.088815004 g/mol | RDKit |
| Boiling Point | 180 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 208.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H12O.
