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Molecule
Trimesoyl Chloride
CAS: 4422-95-1 · C9H3Cl3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4422-95-1
- Molecular Formula
- C9H3Cl3O3
- Molecular Mass
- 265.48 g/mol
Identifiers
CAS Registry Number
4422-95-1
SMILES
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChI Key
UWCPYKQBIPYOLX-UHFFFAOYSA-N
InChI
InChI=1S/C9H3Cl3O3/c10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h1-3H
Names and Synonyms
- Trimesoyl Chloride Synonym
- 1,3,5-Benzenetricarbonyl trichloride Synonym
- 1,3,5-Benzenetricarbonyl chloride Synonym
- Trimesoyl chloride Synonym
- Trimesic acid trichloride Synonym
- 1,3,5-Benzenetricarboxylic acid chloride Synonym
- 1,3,5-Benzenetricarboxylic chloride Synonym
- 1,3,5-Tris(chlorocarbonyl)benzene Synonym
- Trimesoyl trichloride Synonym
- 1,3,5-Tris(chloroformyl)benzene Synonym
- Trimesinic acid trichloride Synonym
- NSC 82328 Synonym
- 1,3,5-Trimesoyl chloride Synonym
- Trimesic acid chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.48 g/mol | CAS Common Chemistry |
| 265.479 g/mol | RDKit | |
| 265.47 g/mol | chempirical lib | |
| 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 |
| 2.8236 | RDKit | |
| Molar Refractivity | 56.99250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 263.91477699600006 g/mol | RDKit |
| Boiling Point | 175-176 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 265.48 g/mol. Edit any field — others recompute live.
