Back to Search
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
Names and Synonyms:
Trimellitic Acid
1,2,4-Benzenetricarboxylic acid
1,2,4-Tricarboxybenzene
Trimellitic acid
1,4,5-Benzenetricarboxylic acid
1,3,4-Benzenetricarboxylic acid
4-Carboxyphthalic acid
NSC 72986
F-TMA
ETM
Trimellic acid
Benzene-1,2,5-tricarboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
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)
Key Properties
Boiling Point
200-220 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
219 °C
CAS Common Chemistry
Density
0.32 g/cm³
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 | 210.14 g/mol | CAS Common Chemistry |
| 210.141 g/mol | RDKit | |
| 210.01643791200001 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 |
| Boiling Point | 200-220 °C @ Press: 12 Torr | 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 |
| LogP | 0.7812000000000001 | RDKit |
| Molar Refractivity | 47.3199 | RDKit |
