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Molecule
N-(2,4,6-Trichlorophenyl)Maleimide
CAS: 13167-25-4 · C10H4Cl3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13167-25-4
- Molecular Formula
- C10H4Cl3NO2
- Molecular Mass
- 276.51 g/mol
Identifiers
CAS Registry Number
13167-25-4
SMILES
O=C1C=CC(=O)N1c1c(Cl)cc(Cl)cc1Cl
InChI Key
VHZJMAJCUAWIHV-UHFFFAOYSA-N
InChI
InChI=1S/C10H4Cl3NO2/c11-5-3-6(12)10(7(13)4-5)14-8(15)1-2-9(14)16/h1-4H
Names and Synonyms
- N-(2,4,6-Trichlorophenyl)Maleimide Systematic Name
- 1H-Pyrrole-2,5-dione, 1-(2,4,6-trichlorophenyl)- Synonym
- Maleimide, N-(2,4,6-trichlorophenyl)- Synonym
- 1-(2,4,6-Trichlorophenyl)-1H-pyrrole-2,5-dione Synonym
- N-(2,4,6-Trichlorophenyl)maleimide Synonym
- IT 354 Synonym
- 2,4,6-Trichlorophenylmaleimide Synonym
- 1-(2,4,6-Trichlorophenyl)pyrrole-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.51 g/mol | CAS Common Chemistry |
| 276.50600000000003 g/mol | RDKit | |
| 276.506 g/mol | RDKit | |
| 276.497 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC(=O)N1C=2C(Cl)=CC(Cl)=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H4Cl3NO2/c11-5-3-6(12)10(7(13)4-5)14-8(15)1-2-9(14)16/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VHZJMAJCUAWIHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2,4,6-Trichlorophenyl)maleimide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| 37.15 Ų | chempirical lib | |
| LogP | 3.076200000000001 | RDKit |
| 3.0762 | RDKit | |
| Molar Refractivity | 63.10500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.93076140799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 276.51 g/mol. Edit any field — others recompute live.
