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Molecule
Tecloftalam
CAS: 76280-91-6 · C14H5Cl6NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76280-91-6
- Molecular Formula
- C14H5Cl6NO3
- Molecular Mass
- 447.92 g/mol
Identifiers
CAS Registry Number
76280-91-6
SMILES
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=Nc1cccc(Cl)c1Cl
InChI Key
ROZUQUDEWZIBHV-UHFFFAOYSA-N
InChI
InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24)
Names and Synonyms
- Tecloftalam Common Name
- Benzoic acid, 2,3,4,5-tetrachloro-6-[[(2,3-dichlorophenyl)amino]carbonyl]- Synonym
- 2,3,4,5-Tetrachloro-6-[[(2,3-dichlorophenyl)amino]carbonyl]benzoic acid Synonym
- Techlofthalam Synonym
- Shirahagen S Synonym
- Tecloftalam Synonym
- 2,3,4,5-Tetrachloro-6-((2,3-dichlorophenyl)carbamoyl)benzoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 447.92 g/mol | CAS Common Chemistry |
| 447.91600000000017 g/mol | RDKit | |
| 447.916 g/mol | RDKit | |
| 447.898 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C(=O)NC=2C=CC=C(Cl)C2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H5Cl6NO3/c15-4-2-1-3-5(8(4)16)21-13(22)6-7(14(23)24)10(18)12(20)11(19)9(6)17/h1-3H,(H,21,22)(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=ROZUQUDEWZIBHV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198.5 °C | CAS Common Chemistry |
| Name | Tecloftalam | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 6.941500000000001 | RDKit |
| 6.9415 | RDKit | |
| Molar Refractivity | 98.72909999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 444.8400591 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.
External Resources
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MW = 447.92 g/mol. Edit any field — others recompute live.
