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Molecule
3,3′,4,4′-Biphenyltetracarboxylic Acid
CAS: 22803-05-0 · C16H10O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22803-05-0
- Molecular Formula
- C16H10O8
- Molecular Mass
- 330.25 g/mol
Identifiers
CAS Registry Number
22803-05-0
SMILES
O=C(O)c1ccc(-c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O
InChI Key
LFBALUPVVFCEPA-UHFFFAOYSA-N
InChI
InChI=1S/C16H10O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
Names and Synonyms
- 3,3′,4,4′-Biphenyltetracarboxylic Acid Systematic Name
- [1,1′-Biphenyl]-3,3′,4,4′-tetracarboxylic acid Synonym
- 3,3′,4,4′-Biphenyltetracarboxylic acid Synonym
- 3,4,3′,4′-Biphenyltetracarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 330.25 g/mol | CAS Common Chemistry |
| 330.24800000000005 g/mol | RDKit | |
| 330.248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C(=O)O)C=2C=CC(C(=O)O)=C(C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C16H10O8/c17-13(18)9-3-1-7(5-11(9)15(21)22)8-2-4-10(14(19)20)12(6-8)16(23)24/h1-6H,(H,17,18)(H,19,20)(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=LFBALUPVVFCEPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | 3,3′,4,4′-Biphenyltetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 2.1464000000000003 | RDKit |
| 2.1464 | RDKit | |
| Molar Refractivity | 79.71520000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 330.03756727999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 330.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H10O8.
