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Molecule
Diphenic Anhydride
CAS: 6050-13-1 · C14H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6050-13-1
- Molecular Formula
- C14H8O3
- Molecular Mass
- 224.21 g/mol
Identifiers
CAS Registry Number
6050-13-1
SMILES
O=c1oc(=O)c2ccccc2c2ccccc12
InChI Key
RTSGJTANVBJFFJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H
Names and Synonyms
- Diphenic Anhydride Synonym
- 2,2′-Diphenyldicarboxylic anhydride Synonym
- Diphenic anhydride Synonym
- Dibenz[c,e]oxepin-5,7-dione Synonym
- 2,2′-Biphenyldicarboxylic anhydride Synonym
- 2,2′-Diphenic anhydride Synonym
- Diphenic acid anhydride Synonym
- NSC 116225 Synonym
- NSC 67689 Synonym
- 2,2′-Biphenyldicarboxylic acid anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.21 g/mol | CAS Common Chemistry |
| 224.21499999999997 g/mol | RDKit | |
| 224.215 g/mol | RDKit | |
| 225.223 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=O)C=2C=CC=CC2C=3C=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O3/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(16)17-13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=RTSGJTANVBJFFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | Diphenic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| 43.37 Ų | chempirical lib | |
| LogP | 2.3064 | RDKit |
| Molar Refractivity | 66.26000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.04734411599998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 224.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H8O3.
