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Molecule
Pyromellitic Acid
CAS: 89-05-4 · C10H6O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-05-4
- Molecular Formula
- C10H6O8
- Molecular Mass
- 254.15 g/mol
Identifiers
CAS Registry Number
89-05-4
SMILES
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
InChI Key
CYIDZMCFTVVTJO-UHFFFAOYSA-N
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)
Names and Synonyms
- Pyromellitic Acid Synonym
- 1,2,4,5-Benzenetetracarboxylic acid Synonym
- Pyromellitic acid Synonym
- 1,2,4,5-Tetracarboxybenzene Synonym
- NSC 6369 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.15 g/mol | CAS Common Chemistry |
| 254.14999999999998 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 |
| 0.4794 | RDKit | |
| Molar Refractivity | 54.27919999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 254.00626715200002 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 = 254.15 g/mol. Edit any field — others recompute live.
