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Acetic Acid, 2-Phenoxy-, 1,1′-Anhydride
CAS: 14316-61-1 | C16H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14316-61-1
Molecular Formula:
C16H14O5
Molecular Mass:
286.28 g/mol
Names and Synonyms:
Acetic Acid, 2-Phenoxy-, 1,1′-Anhydride
Acetic acid, 2-phenoxy-, 1,1′-anhydride
Acetic acid, phenoxy-, anhydride
Phenoxyacetic anhydride
NSC 259934
(2-Phenoxyacetyl) 2-phenoxyacetate
2-Phenoxyaceticanhydride
Identifiers:
SMILES:
O=C(COc1ccccc1)OC(=O)COc1ccccc1
InChI:
InChI=1S/C16H14O5/c17-15(11-19-13-7-3-1-4-8-13)21-16(18)12-20-14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Melting Point
67-68 °C @ Solvent: Diethyl ether
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 | 286.28 g/mol | CAS Common Chemistry |
| 286.28299999999996 g/mol | RDKit | |
| 286.08412354800004 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(=O)COC=1C=CC=CC1)COC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O5/c17-15(11-19-13-7-3-1-4-8-13)21-16(18)12-20-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CCSBNBKMACZDGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-68 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Acetic acid, 2-phenoxy-, 1,1′-anhydride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.83 Ų | RDKit |
| LogP | 2.2142 | RDKit |
| Molar Refractivity | 74.97300000000004 | RDKit |
