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Molecule
2,3,6-Trichlorobenzoic Acid
CAS: 50-31-7 · C7H3Cl3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-31-7
- Molecular Formula
- C7H3Cl3O2
- Molecular Mass
- 225.46 g/mol
Identifiers
CAS Registry Number
50-31-7
SMILES
O=C(O)c1c(Cl)ccc(Cl)c1Cl
InChI Key
XZIDTOHMJBOSOX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
Names and Synonyms
- 2,3,6-Trichlorobenzoic Acid Systematic Name
- Benzoic acid, 2,3,6-trichloro- Synonym
- 2,3,6-Trichlorobenzoic acid Synonym
- HC 1281 Synonym
- TCB Synonym
- 2,3,6-TCBA Synonym
- Trysben Synonym
- 2,3,6-TBA Synonym
- TCBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.46 g/mol | CAS Common Chemistry |
| 225.458 g/mol | RDKit | |
| 225.449 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=XZIDTOHMJBOSOX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124.5 °C | CAS Common Chemistry |
| Name | 2,3,6-Trichlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.3450000000000006 | RDKit |
| 3.345 | RDKit | |
| Molar Refractivity | 48.43130000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 223.919862376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| 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 = 225.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3Cl3O2.
