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2,3,6-Trichlorobenzoic Acid
CAS: 50-31-7 | C7H3Cl3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-31-7
Molecular Formula:
C7H3Cl3O2
Molecular Mass:
225.46 g/mol
Names and Synonyms:
2,3,6-Trichlorobenzoic Acid
Benzoic acid, 2,3,6-trichloro-
2,3,6-Trichlorobenzoic acid
HC 1281
TCB
2,3,6-TCBA
Trysben
2,3,6-TBA
TCBA
Identifiers:
SMILES:
O=C(O)c1c(Cl)ccc(Cl)c1Cl
InChI:
InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
Key Properties
Melting Point
124.5 °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 | 225.46 g/mol | CAS Common Chemistry |
| 225.458 g/mol | RDKit | |
| 223.919862376 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 48.43130000000001 | RDKit |
