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Molecule
2,3,6-Trichlorotoluene
CAS: 2077-46-5 · C7H5Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2077-46-5
- Molecular Formula
- C7H5Cl3
- Molecular Mass
- 195.48 g/mol
Identifiers
CAS Registry Number
2077-46-5
SMILES
Cc1c(Cl)ccc(Cl)c1Cl
InChI Key
UZYYBZNZSSNYSA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3/c1-4-5(8)2-3-6(9)7(4)10/h2-3H,1H3
Names and Synonyms
- 2,3,6-Trichlorotoluene Synonym
- Benzene, 1,2,4-trichloro-3-methyl- Synonym
- Toluene, 2,3,6-trichloro- Synonym
- 1,2,4-Trichloro-3-methylbenzene Synonym
- 2,3,6-Trichlorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.48 g/mol | CAS Common Chemistry |
| 195.476 g/mol | RDKit | |
| 195.467 g/mol | chempirical lib | |
| 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 |
| 3.9552 | RDKit | |
| Molar Refractivity | 46.20900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 193.9456832 g/mol | RDKit |
| Boiling Point | 118 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 195.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5Cl3.
