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2,3′,3,4′-Biphenyltetracarboxylic Dianhydride
CAS: 36978-41-3 | C16H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36978-41-3
Molecular Formula:
C16H6O6
Molecular Mass:
294.22 g/mol
Names and Synonyms:
2,3′,3,4′-Biphenyltetracarboxylic Dianhydride
[4,5′-Biisobenzofuran]-1,1′,3,3′-tetrone
2,3,3′,4′-Biphenyltetracarboxylic dianhydride
2,3,3′,4′-Biphenyltetracarboxylic acid dianhydride
1,1′-Biphenyl-2,3,3′,4′-tetracarboxylic acid dianhydride
2,3,3′,4′-Biphenyltetracarboxylic anhydride
2,3′,3,4′-Biphenyltetracarboxylic acid dianhydride
4,3′-Biphthalic anhydride
2,3′,3,4′-Biphenyltetracarboxylic dianhydride
2,3,3′,4′-Diphenyltetracarboxylic dianhydride
[4,5′-Biisobenzofuran]-1,1′,3,3′-tetraone
2,3,3′,4′-Biphenyltetracarbocylic dianhydride
a-BPDA
Identifiers:
SMILES:
O=C1OC(=O)c2cc(-c3cccc4c3C(=O)OC4=O)ccc21
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
Key Properties
Melting Point
199 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.22 g/mol | CAS Common Chemistry |
| 294.218 g/mol | RDKit | |
| 294.01643791199996 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 |
| LogP | 1.9748 | RDKit |
| Molar Refractivity | 71.37 | RDKit |
