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Hemimellitic Acid
CAS: 569-51-7 | C9H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
569-51-7
Molecular Formula:
C9H6O6
Molecular Mass:
210.14 g/mol
Names and Synonyms:
Hemimellitic Acid
1,2,3-Benzenetricarboxylic acid
Hemimellitic acid
1,2,3-Tricarboxybenzene
NSC 401092
Identifiers:
SMILES:
O=C(O)c1cccc(C(=O)O)c1C(=O)O
InChI:
InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Key Properties
Melting Point
200 °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 |
| 210.14099999999996 g/mol | RDKit | |
| 210.01643791200001 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hemimellitic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CC(C(=O)O)=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=UJMDYLWCYJJYMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C | CAS Common Chemistry |
| Name | 1,2,3-Benzenetricarboxylic acid | CAS Common Chemistry |
| Hemimellitic 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 | 0.7811999999999999 | RDKit |
| Molar Refractivity | 47.3199 | RDKit |
