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Pyromellitic Acid
CAS: 89-05-4 | C10H6O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-05-4
Molecular Formula:
C10H6O8
Molecular Mass:
254.15 g/mol
Names and Synonyms:
Pyromellitic Acid
1,2,4,5-Benzenetetracarboxylic acid
Pyromellitic acid
1,2,4,5-Tetracarboxybenzene
NSC 6369
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChI:
InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
Key Properties
Melting Point
276 °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 | 254.15 g/mol | CAS Common Chemistry |
| 254.14999999999998 g/mol | RDKit | |
| 254.00626715200002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C(=O)O)C(=CC1C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=CYIDZMCFTVVTJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276 °C | CAS Common Chemistry |
| Name | Pyromellitic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 0.4794000000000001 | RDKit |
| Molar Refractivity | 54.27919999999999 | RDKit |
