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Molecule
Trimellitic Acid
CAS: 528-44-9 · C9H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 528-44-9
- Molecular Formula
- C9H6O6
- Molecular Mass
- 210.14 g/mol
Identifiers
CAS Registry Number
528-44-9
SMILES
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChI Key
ARCGXLSVLAOJQL-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Names and Synonyms
- Trimellitic Acid Synonym
- 1,2,4-Benzenetricarboxylic acid Synonym
- 1,2,4-Tricarboxybenzene Synonym
- Trimellitic acid Synonym
- 1,4,5-Benzenetricarboxylic acid Synonym
- 1,3,4-Benzenetricarboxylic acid Synonym
- 4-Carboxyphthalic acid Synonym
- NSC 72986 Synonym
- F-TMA Synonym
- ETM Synonym
- Trimellic acid Synonym
- Benzene-1,2,5-tricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.141 g/mol | RDKit | |
| Density | 0.32 g/cm³ | CAS Common Chemistry |
| 0.317 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimellitic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)O)C(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ARCGXLSVLAOJQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | Trimellitic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.89999999999999 Ų | RDKit |
| 111.9 Ų | RDKit | |
| LogP | 0.7812000000000001 | RDKit |
| 0.7812 | RDKit | |
| Molar Refractivity | 47.3199 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.01643791200001 g/mol | RDKit |
| Boiling Point | 200-220 °C @ 12 Torr | CAS Common Chemistry |
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 = 210.14 g/mol; density = 0.320 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O6.
