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3,6-Dichloro-1,2,4-Benzenetricarboxylic Acid
CAS: 137071-78-4 | C9H4Cl2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137071-78-4
Molecular Formula:
C9H4Cl2O6
Molecular Mass:
279.03 g/mol
Names and Synonyms:
3,6-Dichloro-1,2,4-Benzenetricarboxylic Acid
1,2,4-Benzenetricarboxylic acid, 3,6-dichloro-
3,6-Dichloro-1,2,4-benzenetricarboxylic acid
3,6-Dichlorotrimellitic acid
2,5-Dichloro-1,3,4-benzenetricarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(Cl)c(C(=O)O)c(C(=O)O)c1Cl
InChI:
InChI=1S/C9H4Cl2O6/c10-3-1-2(7(12)13)6(11)5(9(16)17)4(3)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17)
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 | 279.03 g/mol | CAS Common Chemistry |
| 279.03099999999995 g/mol | RDKit | |
| 277.938493208 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=C(C(=O)O)C(C(=O)O)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H4Cl2O6/c10-3-1-2(7(12)13)6(11)5(9(16)17)4(3)8(14)15/h1H,(H,12,13)(H,14,15)(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WFLALXNBVTWGKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,6-Dichloro-1,2,4-benzenetricarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 2.088 | RDKit |
| Molar Refractivity | 57.33989999999999 | RDKit |
