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Molecule
2,3′,3,4′-Biphenyltetracarboxylic Dianhydride
CAS: 36978-41-3 · C16H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36978-41-3
- Molecular Formula
- C16H6O6
- Molecular Mass
- 294.22 g/mol
Identifiers
CAS Registry Number
36978-41-3
SMILES
O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
InChI Key
FYYYKXFEKMGYLZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H
Names and Synonyms
- 2,3′,3,4′-Biphenyltetracarboxylic Dianhydride Systematic Name
- [4,5′-Biisobenzofuran]-1,1′,3,3′-tetrone Synonym
- 2,3,3′,4′-Biphenyltetracarboxylic dianhydride Synonym
- 2,3,3′,4′-Biphenyltetracarboxylic acid dianhydride Synonym
- 1,1′-Biphenyl-2,3,3′,4′-tetracarboxylic acid dianhydride Synonym
- 2,3,3′,4′-Biphenyltetracarboxylic anhydride Synonym
- 2,3′,3,4′-Biphenyltetracarboxylic acid dianhydride Synonym
- 4,3′-Biphthalic anhydride Synonym
- 2,3′,3,4′-Biphenyltetracarboxylic dianhydride Synonym
- 2,3,3′,4′-Diphenyltetracarboxylic dianhydride Synonym
- [4,5′-Biisobenzofuran]-1,1′,3,3′-tetraone Synonym
- 2,3,3′,4′-Biphenyltetracarbocylic dianhydride Synonym
- a-BPDA 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 | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C12)C=3C=CC=C4C(=O)OC(=O)C43 | CAS Common Chemistry |
| InChI | InChI=1S/C16H6O6/c17-13-9-5-4-7(6-11(9)15(19)21-13)8-2-1-3-10-12(8)16(20)22-14(10)18/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FYYYKXFEKMGYLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199 °C | CAS Common Chemistry |
| Name | 2,3′,3,4′-Biphenyltetracarboxylic dianhydride | 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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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40
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 = 294.22 g/mol. Edit any field — others recompute live.
