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Molecule
3,6-Dichloro-1,2,4-Benzenetricarboxylic Acid
CAS: 137071-78-4 · C9H4Cl2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137071-78-4
- Molecular Formula
- C9H4Cl2O6
- Molecular Mass
- 279.03 g/mol
Identifiers
CAS Registry Number
137071-78-4
SMILES
O=C(O)c1cc(Cl)c(C(=O)O)c(C(=O)O)c1Cl
InChI Key
WFLALXNBVTWGKP-UHFFFAOYSA-N
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)
Names and Synonyms
- 3,6-Dichloro-1,2,4-Benzenetricarboxylic Acid Systematic Name
- 1,2,4-Benzenetricarboxylic acid, 3,6-dichloro- Synonym
- 3,6-Dichloro-1,2,4-benzenetricarboxylic acid Synonym
- 3,6-Dichlorotrimellitic acid Synonym
- 2,5-Dichloro-1,3,4-benzenetricarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 279.03 g/mol | CAS Common Chemistry |
| 279.03099999999995 g/mol | RDKit | |
| 279.031 g/mol | RDKit | |
| 279.025 g/mol | chempirical lib | |
| 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 |
| 111.9 Ų | RDKit | |
| LogP | 2.088 | RDKit |
| Molar Refractivity | 57.33989999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 277.938493208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 279.03 g/mol. Edit any field — others recompute live.
