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2,3,6-Trichlorobenzaldehyde
CAS: 4659-47-6 | C7H3Cl3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4659-47-6
Molecular Formula:
C7H3Cl3O
Molecular Mass:
209.46 g/mol
Names and Synonyms:
2,3,6-Trichlorobenzaldehyde
Benzaldehyde, 2,3,6-trichloro-
2,3,6-Trichlorobenzaldehyde
Identifiers:
SMILES:
O=Cc1c(Cl)ccc(Cl)c1Cl
InChI:
InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H
Key Properties
Melting Point
86-87 °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 | 209.46 g/mol | CAS Common Chemistry |
| 209.45899999999997 g/mol | RDKit | |
| 207.924947756 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C(Cl)=CC=C(Cl)C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Cl3O/c8-5-1-2-6(9)7(10)4(5)3-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AURSMWWOMOVHBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86-87 °C | CAS Common Chemistry |
| Name | 2,3,6-Trichlorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4593000000000007 | RDKit |
| Molar Refractivity | 46.85950000000001 | RDKit |
