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Molecule
Dibenzosuberol
CAS: 1210-34-0 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1210-34-0
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
1210-34-0
SMILES
OC1c2ccccc2CCc2ccccc21
InChI Key
POAVRNPUPPJLKZ-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2
Names and Synonyms
- Dibenzosuberol Common Name
- 5H-Dibenzo[a,d]cyclohepten-5-ol, 10,11-dihydro- Synonym
- 10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ol Synonym
- 5-Hydroxy-10,11-dihydro-5H-dibenzo[a,d]cycloheptene Synonym
- Dibenzosuberol Synonym
- NSC 86157 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| Canonical SMILES | OC1C=2C=CC=CC2CCC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c16-15-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)15/h1-8,15-16H,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=POAVRNPUPPJLKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | Dibenzosuberol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.866900000000001 | RDKit |
| 2.8669 | RDKit | |
| 2.93 | chempirical lib | |
| Molar Refractivity | 64.35380000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 210.104465068 g/mol | RDKit |
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 = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
