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Molecule
Bpda
CAS: 2420-87-3 · C16H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2420-87-3
- Molecular Formula
- C16H6O6
- Molecular Mass
- 294.22 g/mol
Identifiers
CAS Registry Number
2420-87-3
SMILES
O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
InChI Key
WKDNYTOXBCRNPV-UHFFFAOYSA-N
InChI
InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H
Names and Synonyms
- Bpda Synonym
- [5,5′-Biisobenzofuran]-1,1′,3,3′-tetrone Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic 3,4:3′,4′-dianhydride Synonym
- [1,1′-Biphenyl]-3,3′,4,4′-tetracarboxylic 3,4:3′,4′-dianhydride Synonym
- 4,4′-Biphthalic anhydride Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic dianhydride Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic acid anhydride Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic acid dianhydride Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic anhydride Synonym
- 3,4,3′,4′-Biphenyltetracarboxylic dianhydride Synonym
- 3,4,3′,4′-Biphenyltetracarboxylic acid dianhydride Synonym
- BPDA Synonym
- 4,4′-Biphthalic dianhydride Synonym
- B 1326 Synonym
- 1,1′-Biphenyl-3,3′,4,4′-tetracarboxylic acid dianhydride Synonym
- s-BPDA Synonym
- 1,1′-Biphenyl-3,3′,4,4′-tetracarboxylic dianhydride Synonym
- 3,3′,4,4′-Diphenyltetracarboxylic dianhydride Synonym
- 3,3′,4,4′-Biphenyltetracarbocylic dianhydride Synonym
- 3,3′,5,5′-Biphenyltetracarboxylic 3,5:3′,5′-dianhydride Synonym
- [5,5′]Biisobenzofuranyl-1,3,1′,3′-tetraone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.22 g/mol | CAS Common Chemistry |
| 294.218 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/BPDA | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)C=3C=CC=4C(=O)OC(=O)C4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H6O6/c17-13-9-3-1-7(5-11(9)15(19)21-13)8-2-4-10-12(6-8)16(20)22-14(10)18/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=WKDNYTOXBCRNPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267 °C | CAS Common Chemistry |
| Name | 3,3′,4,4′-Biphenyltetracarboxylic dianhydride | CAS Common Chemistry |
| BPDA | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 1.9748 | RDKit |
| Molar Refractivity | 71.37 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 294.01643791199996 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 |
|---|
200 ppm
180
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20
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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 = 294.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H6O6.
