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Molecule
Benzophenonetetracarboxylic Dianhydride
CAS: 2421-28-5 · C17H6O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2421-28-5
- Molecular Formula
- C17H6O7
- Molecular Mass
- 322.23 g/mol
Identifiers
CAS Registry Number
2421-28-5
SMILES
O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
InChI Key
VQVIHDPBMFABCQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H
Names and Synonyms
- Benzophenonetetracarboxylic Dianhydride Synonym
- 1,3-Isobenzofurandione, 5,5′-carbonylbis- Synonym
- Phthalic anhydride, 4,4′-carbonyldi- Synonym
- 5,5′-Carbonylbis[1,3-isobenzofurandione] Synonym
- Benzophenonetetracarboxylic acid dianhydride Synonym
- 3,4,3′,4′-Benzophenonetetracarboxylic acid anhydride Synonym
- 3,3′,4,4′-Tetracarboxybenzophenone dianhydride Synonym
- Benzophenonetetracarboxylic dianhydride Synonym
- 4,4′-Carbonylbis(phthalic anhydride) Synonym
- 3,4,3′,4′-Benzophenonetetracarboxylic dianhydride Synonym
- 4,4′-Carbonyldiphthalic anhydride Synonym
- 4,4′-Diphthalic anhydride ketone Synonym
- 3,3′,4,4′-Benzophenonetetracarboxylic acid dianhydride Synonym
- BTDA Synonym
- 3,3′,4,4′-Benzophenonetetracarboxylic dianhydride Synonym
- Benzophenone-3,3′,4,4′-tetracarboxylic acid anhydride Synonym
- NSC 78480 Synonym
- 3,3′,4,4′-Benzophenonetetracarboxylic anhydride Synonym
- BTDA-PF Synonym
- BTDA-UP Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.23 g/mol | CAS Common Chemistry |
| 322.22800000000007 g/mol | RDKit | |
| 322.228 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)C(=O)C3=CC=C4C(=O)OC(=O)C4=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=VQVIHDPBMFABCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-226.5 °C | CAS Common Chemistry |
| Name | Benzophenonetetracarboxylic dianhydride | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.81 Ų | RDKit |
| LogP | 1.5388 | RDKit |
| Molar Refractivity | 75.80850000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 322.01135253199993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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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.
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MW = 322.23 g/mol. Edit any field — others recompute live.
