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2,4,6-Trichlorobenzoyl Chloride
CAS: 4136-95-2 | C7H2Cl4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4136-95-2
Molecular Formula:
C7H2Cl4O
Molecular Mass:
243.90 g/mol
Names and Synonyms:
2,4,6-Trichlorobenzoyl Chloride
Benzoyl chloride, 2,4,6-trichloro-
2,4,6-Trichlorobenzoyl chloride
TCBC
Identifiers:
SMILES:
O=C(Cl)c1c(Cl)cc(Cl)cc1Cl
InChI:
InChI=1S/C7H2Cl4O/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H
Key Properties
Boiling Point
90-96 °C @ Press: 0.7 Torr
CAS Common Chemistry
Melting Point
165-166 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.90 g/mol | CAS Common Chemistry |
| 243.90400000000002 g/mol | RDKit | |
| 241.885975404 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trichlorobenzoyl_chloride | CAS Common Chemistry |
| Boiling Point | 90-96 °C @ Press: 0.7 Torr | 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 | RDKit |
