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Dibenzosuberol
CAS: 1210-34-0 | C15H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1210-34-0
Molecular Formula:
C15H14O
Molecular Mass:
210.28 g/mol
Names and Synonyms:
Dibenzosuberol
5H-Dibenzo[a,d]cyclohepten-5-ol, 10,11-dihydro-
10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ol
5-Hydroxy-10,11-dihydro-5H-dibenzo[a,d]cycloheptene
Dibenzosuberol
NSC 86157
Identifiers:
SMILES:
OC1c2ccccc2CCc2ccccc21
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
Key Properties
Melting Point
93 °C @ Solvent: Diethyl ether, Ligroine
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 | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.104465068 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 |
| Molar Refractivity | 64.35380000000004 | RDKit |
