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Molecule
Acetic Acid, 2-Phenoxy-, 1,1′-Anhydride
CAS: 14316-61-1 · C16H14O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14316-61-1
- Molecular Formula
- C16H14O5
- Molecular Mass
- 286.28 g/mol
Identifiers
CAS Registry Number
14316-61-1
SMILES
O=C(COc1ccccc1)OC(=O)COc1ccccc1
InChI Key
CCSBNBKMACZDGN-UHFFFAOYSA-N
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
Names and Synonyms
- Acetic Acid, 2-Phenoxy-, 1,1′-Anhydride Systematic Name
- Acetic acid, 2-phenoxy-, 1,1′-anhydride Synonym
- Acetic acid, phenoxy-, anhydride Synonym
- Phenoxyacetic anhydride Synonym
- NSC 259934 Synonym
- (2-Phenoxyacetyl) 2-phenoxyacetate Synonym
- 2-Phenoxyaceticanhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 286.28 g/mol | CAS Common Chemistry |
| 286.28299999999996 g/mol | RDKit | |
| 286.283 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 286.08412354800004 g/mol | RDKit |
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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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.
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MW = 286.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14O5.
