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Molecule
Tcpo
CAS: 1165-91-9 · C14H4Cl6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1165-91-9
- Molecular Formula
- C14H4Cl6O4
- Molecular Mass
- 448.90 g/mol
Identifiers
CAS Registry Number
1165-91-9
SMILES
O=C(Oc1c(Cl)cc(Cl)cc1Cl)C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChI Key
GEVPIWPYWJZSPR-UHFFFAOYSA-N
InChI
InChI=1S/C14H4Cl6O4/c15-5-1-7(17)11(8(18)2-5)23-13(21)14(22)24-12-9(19)3-6(16)4-10(12)20/h1-4H
Names and Synonyms
- Tcpo Common Name
- Ethanedioic acid, 1,2-bis(2,4,6-trichlorophenyl) ester Synonym
- Oxalic acid, bis(2,4,6-trichlorophenyl) ester Synonym
- Ethanedioic acid, bis(2,4,6-trichlorophenyl) ester Synonym
- Phenol, 2,4,6-trichloro-, oxalate (2:1) Synonym
- Bis(2,4,6-trichlorophenyl) oxalate Synonym
- TCPO Synonym
- Bis(2,4,6-trichlorophenyl) oxalic acid ester Synonym
- TCPO (oxalate) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 448.90 g/mol | CAS Common Chemistry |
| 448.9000000000002 g/mol | RDKit | |
| 448.9 g/mol | RDKit | |
| 448.882 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TCPO | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C(Cl)=CC(Cl)=CC1Cl)C(=O)OC=2C(Cl)=CC(Cl)=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C14H4Cl6O4/c15-5-1-7(17)11(8(18)2-5)23-13(21)14(22)24-12-9(19)3-6(16)4-10(12)20/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=GEVPIWPYWJZSPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(2,4,6-trichlorophenyl) oxalate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 6.118000000000001 | RDKit |
| 6.118 | RDKit | |
| Molar Refractivity | 94.21399999999998 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 445.824074688 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 |
|---|
200 ppm
180
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20
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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 = 448.90 g/mol. Edit any field — others recompute live.
