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Molecule
9,10-Dihydrobenzo[A]Pyren-7(8H)-One
CAS: 3331-46-2 · C20H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3331-46-2
- Molecular Formula
- C20H14O
- Molecular Mass
- 270.33 g/mol
Identifiers
CAS Registry Number
3331-46-2
SMILES
O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34
InChI Key
AIGDHFJPKNZUOR-UHFFFAOYSA-N
InChI
InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2
Names and Synonyms
- 9,10-Dihydrobenzo[A]Pyren-7(8H)-One Systematic Name
- Benzo[a]pyren-7(8H)-one, 9,10-dihydro- Synonym
- 9,10-Dihydrobenzo[a]pyren-7(8H)-one Synonym
- 7-Oxo-7,8,9,10-tetrahydrobenzo[a]pyrene Synonym
- NSC 30830 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.33 g/mol | CAS Common Chemistry |
| 270.3310000000001 g/mol | RDKit | |
| 270.331 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C3C=CC4=CC=CC=5C=CC(=C3C45)C2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AIGDHFJPKNZUOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 9,10-Dihydrobenzo[a]pyren-7(8H)-one | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 5.103000000000003 | RDKit |
| 5.103 | RDKit | |
| Molar Refractivity | 87.41450000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.15 | RDKit |
| Exact Mass | 270.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
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 = 270.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H14O.
