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Molecule
2,4,6-Trichlorobenzoyl Chloride
CAS: 4136-95-2 · C7H2Cl4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4136-95-2
- Molecular Formula
- C7H2Cl4O
- Molecular Mass
- 243.90 g/mol
Identifiers
CAS Registry Number
4136-95-2
SMILES
O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChI Key
OZGSEIVTQLXWRO-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
Names and Synonyms
- 2,4,6-Trichlorobenzoyl Chloride Systematic Name
- Benzoyl chloride, 2,4,6-trichloro- Synonym
- 2,4,6-Trichlorobenzoyl chloride Synonym
- TCBC Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.90 g/mol | CAS Common Chemistry |
| 243.90400000000002 g/mol | RDKit | |
| 243.904 g/mol | RDKit | |
| 243.892 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trichlorobenzoyl_chloride | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(Cl)=CC(Cl)=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=OZGSEIVTQLXWRO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | 2,4,6-Trichlorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.0258 | RDKit |
| Molar Refractivity | 51.65550000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 241.885975404 g/mol | RDKit |
| Boiling Point | 90-96 °C @ 0.7 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 = 243.90 g/mol. Edit any field — others recompute live.
