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Pinosylvin
CAS: 22139-77-1 | C14H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22139-77-1
- Molecular Formula
- C14H12O2
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
22139-77-1
SMILES
Oc1cc(O)cc(/C=C/c2ccccc2)c1
InChI Key
YCVPRTHEGLPYPB-VOTSOKGWSA-N
InChI
InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+
Names and Synonyms
- Pinosylvin Common Name
- 1,3-Benzenediol, 5-[(1E)-2-phenylethenyl]- Synonym
- 3,5-Stilbenediol, (E)- Synonym
- 1,3-Benzenediol, 5-(2-phenylethenyl)-, (E)- Synonym
- 5-[(1E)-2-Phenylethenyl]-1,3-benzenediol Synonym
- trans-3,5-Dihydroxystilbene Synonym
- Pinosylvin Synonym
- Pinosylvine Synonym
- 3,5-Dihydroxy-trans-stilbene Synonym
- (E)-5-Styrylbenzene-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.248 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pinosylvin | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C=C(C=CC=2C=CC=CC2)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ | CAS Common Chemistry |
| InChI Key | InChIKey=YCVPRTHEGLPYPB-VOTSOKGWSA-N | CAS Common Chemistry |
| Melting Point | 156 °C | CAS Common Chemistry |
| Name | Pinosylvin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | 3.268200000000002 | RDKit |
| 3.2682 | RDKit | |
| Molar Refractivity | 65.14160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
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
Related
Related molecules
Other compounds with formula C14H12O2.
