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Molecule
Benzophenonetetracarboxylic Acid
CAS: 2479-49-4 · C17H10O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2479-49-4
- Molecular Formula
- C17H10O9
- Molecular Mass
- 358.26 g/mol
Identifiers
CAS Registry Number
2479-49-4
SMILES
O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1
InChI Key
UITKHKNFVCYWNG-UHFFFAOYSA-N
InChI
InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
Names and Synonyms
- Benzophenonetetracarboxylic Acid Synonym
- 1,2-Benzenedicarboxylic acid, 4,4′-carbonylbis- Synonym
- Phthalic acid, 4,4′-carbonyldi- Synonym
- 4,4′-Carbonylbis[1,2-benzenedicarboxylic acid] Synonym
- 3,3′,4,4′-Benzophenonetetracarboxylic acid Synonym
- 4,4′-Carbonyldiphthalic acid Synonym
- 3,3′,4,4′-Tetracarboxybenzophenone Synonym
- Benzophenonetetracarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.26 g/mol | CAS Common Chemistry |
| 358.2580000000001 g/mol | RDKit | |
| 358.258 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C(=O)O)C(=O)C2=CC=C(C(=O)O)C(=C2)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C17H10O9/c18-13(7-1-3-9(14(19)20)11(5-7)16(23)24)8-2-4-10(15(21)22)12(6-8)17(25)26/h1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=UITKHKNFVCYWNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C | CAS Common Chemistry |
| Name | Benzophenonetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 166.26999999999998 Ų | RDKit |
| 166.27 Ų | RDKit | |
| LogP | 1.7104000000000001 | RDKit |
| 1.7104 | RDKit | |
| Molar Refractivity | 84.15370000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 358.03248189999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 358.26 g/mol. Edit any field — others recompute live.
