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Trimesoyl Chloride
CAS: 4422-95-1 | C9H3Cl3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4422-95-1
Molecular Formula:
C9H3Cl3O3
Molecular Mass:
265.48 g/mol
Names and Synonyms:
Trimesoyl Chloride
1,3,5-Benzenetricarbonyl trichloride
1,3,5-Benzenetricarbonyl chloride
Trimesoyl chloride
Trimesic acid trichloride
1,3,5-Benzenetricarboxylic acid chloride
1,3,5-Benzenetricarboxylic chloride
1,3,5-Tris(chlorocarbonyl)benzene
Trimesoyl trichloride
1,3,5-Tris(chloroformyl)benzene
Trimesinic acid trichloride
NSC 82328
1,3,5-Trimesoyl chloride
Trimesic acid chloride
Identifiers:
SMILES:
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChI:
InChI=1S/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H
Key Properties
Boiling Point
175-176 °C @ Press: 15 Torr
CAS Common Chemistry
Melting Point
36.3 °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 | 265.48 g/mol | CAS Common Chemistry |
| 265.479 g/mol | RDKit | |
| 263.91477699600006 g/mol | RDKit | |
| Boiling Point | 175-176 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C=C(C=C(C1)C(=O)Cl)C(=O)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UWCPYKQBIPYOLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.3 °C | CAS Common Chemistry |
| Name | Trimesoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 2.8236000000000008 | RDKit |
| Molar Refractivity | 56.99250000000001 | RDKit |
