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Molecule
1,3,5-Trichlorobenzene
CAS: 108-70-3 · C6H3Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108-70-3
- Molecular Formula
- C6H3Cl3
- Molecular Mass
- 181.45 g/mol
Identifiers
CAS Registry Number
108-70-3
SMILES
Clc1cc(Cl)cc(Cl)c1
InChI Key
XKEFYDZQGKAQCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Names and Synonyms
- 1,3,5-Trichlorobenzene Systematic Name
- Benzene, 1,3,5-trichloro- Synonym
- 1,3,5-Trichlorobenzene Synonym
- sym-Trichlorobenzene Synonym
- s-Trichlorobenzene Synonym
- Symmetrical trichlorobenzene Synonym
- NSC 4389 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.45 g/mol | CAS Common Chemistry |
| 181.449 g/mol | RDKit | |
| 181.44 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trichlorobenzene | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XKEFYDZQGKAQCN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 63.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trichlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.6468000000000007 | RDKit |
| 3.6468 | RDKit | |
| Molar Refractivity | 41.47200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 179.930033136 g/mol | RDKit |
| Boiling Point | 208 °C @ 763 Torr | CAS Common Chemistry |
| Density | 1 x 10-6 g/cm3 @ 100 °C | 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 = 181.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3.
