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Molecule
1,2,3-Trichlorobenzene
CAS: 87-61-6 · C6H3Cl3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-61-6
- Molecular Formula
- C6H3Cl3
- Molecular Mass
- 181.45 g/mol
Identifiers
CAS Registry Number
87-61-6
SMILES
Clc1cccc(Cl)c1Cl
InChI Key
RELMFMZEBKVZJC-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H
Names and Synonyms
- 1,2,3-Trichlorobenzene Systematic Name
- Benzene, 1,2,3-trichloro- Synonym
- 1,2,3-Trichlorobenzene Synonym
- vic-Trichlorobenzene Synonym
- 1,2,6-Trichlorobenzene Synonym
- NSC 43432 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.45 g/mol | CAS Common Chemistry |
| 181.44899999999998 g/mol | RDKit | |
| 181.449 g/mol | RDKit | |
| 181.44 g/mol | chempirical lib | |
| Density | 1.45 g/cm³ | CAS Common Chemistry |
| 1.4533 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 218.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Cl3/c7-4-2-1-3-5(8)6(4)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RELMFMZEBKVZJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53.5 °C | CAS Common Chemistry |
| Name | 1,2,3-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 |
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; density = 1.450 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3Cl3.
