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Molecule
2,4,5-Trichlorotoluene
CAS: 6639-30-1 · C7H5Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6639-30-1
- Molecular Formula
- C7H5Cl3
- Molecular Mass
- 195.48 g/mol
Identifiers
CAS Registry Number
6639-30-1
SMILES
Cc1cc(Cl)c(Cl)cc1Cl
InChI Key
ZCXHZKNWIYVQNC-UHFFFAOYSA-N
InChI
InChI=1S/C7H5Cl3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
Names and Synonyms
- 2,4,5-Trichlorotoluene Synonym
- Benzene, 1,2,4-trichloro-5-methyl- Synonym
- Toluene, 2,4,5-trichloro- Synonym
- 1,2,4-Trichloro-5-methylbenzene Synonym
- 2,4,5-Trichlorotoluene Synonym
- NSC 16047 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 | |
| Boiling Point | 231 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(=CC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Cl3/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCXHZKNWIYVQNC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82.4 °C | CAS Common Chemistry |
| Name | 2,4,5-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 | 3.9552200000000015 | RDKit |
| 3.9552 | RDKit | |
| Molar Refractivity | 46.20900000000002 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
