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2,3,6-Trichlorotoluene
CAS: 2077-46-5 | C7H5Cl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2077-46-5
Molecular Formula:
C7H5Cl3
Molecular Mass:
195.48 g/mol
Names and Synonyms:
2,3,6-Trichlorotoluene
Benzene, 1,2,4-trichloro-3-methyl-
Toluene, 2,3,6-trichloro-
1,2,4-Trichloro-3-methylbenzene
2,3,6-Trichlorotoluene
Identifiers:
SMILES:
Cc1c(Cl)ccc(Cl)c1Cl
InChI:
InChI=1S/C7H5Cl3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3
Key Properties
Boiling Point
118 °C @ Press: 18 Torr
CAS Common Chemistry
Melting Point
43-44 °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 | 195.48 g/mol | CAS Common Chemistry |
| 195.476 g/mol | RDKit | |
| 193.9456832 g/mol | RDKit | |
| Boiling Point | 118 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Cl)C(=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UZYYBZNZSSNYSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | 2,3,6-Trichlorotoluene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9552200000000006 | RDKit |
| Molar Refractivity | 46.20900000000001 | RDKit |
