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Trimesic Acid
CAS: 554-95-0 | C9H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
554-95-0
Molecular Formula:
C9H6O6
Molecular Mass:
210.14 g/mol
Names and Synonyms:
Trimesic Acid
1,3,5-Benzenetricarboxylic acid
Trimesic acid
Trimesinic acid
Trimesitinic acid
5-Carboxyisophthalic acid
1,3,5-Tricarboxybenzene
NSC 3998
B 0043
Benzene-1,3,5-tricarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1
InChI:
InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Key Properties
Boiling Point
180-181 °C @ Press: 16 Torr
CAS Common Chemistry
Melting Point
>300 °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 | 210.14 g/mol | CAS Common Chemistry |
| 210.141 g/mol | RDKit | |
| 210.01643791200001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trimesic_acid | CAS Common Chemistry |
| Boiling Point | 180-181 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C(=O)O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QMKYBPDZANOJGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 1,3,5-Benzenetricarboxylic acid | CAS Common Chemistry |
| Trimesic 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 |
