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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
Names and Synonyms:
4-(Allyloxy)-2-Hydroxybenzophenone
Methanone, [2-hydroxy-4-(2-propen-1-yloxy)phenyl]phenyl-
Benzophenone, 4-(allyloxy)-2-hydroxy-
Methanone, [2-hydroxy-4-(2-propenyloxy)phenyl]phenyl-
[2-Hydroxy-4-(2-propen-1-yloxy)phenyl]phenylmethanone
4-(Allyloxy)-2-hydroxybenzophenone
2-Hydroxy-4-allyloxybenzophenone
(4-Allyloxy-2-hydroxy-phenyl)-phenyl-methanone
(2-Hydroxy-4-prop-2-enoxyphenyl)-phenylmethanone
(4-(Allyloxy)-2-hydroxyphenyl)(phenyl)methanone
2-Benzoyl-5-(prop-2-en-1-yloxy)phenol
Identifiers:
SMILES:
C=CCOc1ccc(C(=O)c2ccccc2)c(O)c1
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
Key Properties
Boiling Point
166-178 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
67.5-68.5 °C
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 | 254.28 g/mol | CAS Common Chemistry |
| 254.285 g/mol | RDKit | |
| 254.094294308 g/mol | RDKit | |
| Boiling Point | 166-178 °C @ Press: 1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 73.67330000000003 | RDKit |
