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Molecule
4-(Allyloxy)-2-Hydroxybenzophenone
CAS: 2549-87-3 · C16H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2549-87-3
- Molecular Formula
- C16H14O3
- Molecular Mass
- 254.28 g/mol
Identifiers
CAS Registry Number
2549-87-3
SMILES
C=CCOc1ccc(C(=O)c2ccccc2)c(O)c1
InChI Key
GVZIBGFELWPEOC-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O3/c1-2-10-19-13-8-9-14(15(17)11-13)16(18)12-6-4-3-5-7-12/h2-9,11,17H,1,10H2
Names and Synonyms
- 4-(Allyloxy)-2-Hydroxybenzophenone Synonym
- Methanone, [2-hydroxy-4-(2-propen-1-yloxy)phenyl]phenyl- Synonym
- Benzophenone, 4-(allyloxy)-2-hydroxy- Synonym
- Methanone, [2-hydroxy-4-(2-propenyloxy)phenyl]phenyl- Synonym
- [2-Hydroxy-4-(2-propen-1-yloxy)phenyl]phenylmethanone Synonym
- 4-(Allyloxy)-2-hydroxybenzophenone Synonym
- 2-Hydroxy-4-allyloxybenzophenone Synonym
- (4-Allyloxy-2-hydroxy-phenyl)-phenyl-methanone Synonym
- (2-Hydroxy-4-prop-2-enoxyphenyl)-phenylmethanone Synonym
- (4-(Allyloxy)-2-hydroxyphenyl)(phenyl)methanone Synonym
- 2-Benzoyl-5-(prop-2-en-1-yloxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.28 g/mol | CAS Common Chemistry |
| 254.285 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(OCC=C)C=C2O | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O3/c1-2-10-19-13-8-9-14(15(17)11-13)16(18)12-6-4-3-5-7-12/h2-9,11,17H,1,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GVZIBGFELWPEOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67.5-68.5 °C | CAS Common Chemistry |
| Name | 4-(Allyloxy)-2-hydroxybenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 3.1880000000000015 | RDKit |
| 3.188 | RDKit | |
| Molar Refractivity | 73.67330000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 254.094294308 g/mol | RDKit |
| Boiling Point | 166-178 °C @ 1 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 = 254.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O3.
