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Molecule
1,2-Bis[2,3,5-Trichloro-6-[(Pentyloxy)Carbonyl]Phenyl] Ethanedioate
CAS: 75203-51-9 · C26H24Cl6O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75203-51-9
- Molecular Formula
- C26H24Cl6O8
- Molecular Mass
- 677.19 g/mol
Identifiers
CAS Registry Number
75203-51-9
SMILES
CCCCCOC(=O)c1c(Cl)cc(Cl)c(Cl)c1OC(=O)C(=O)Oc1c(Cl)c(Cl)cc(Cl)c1C(=O)OCCCCC
InChI Key
PURKHUDOTFUVNG-UHFFFAOYSA-N
InChI
InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
Names and Synonyms
- 1,2-Bis[2,3,5-Trichloro-6-[(Pentyloxy)Carbonyl]Phenyl] Ethanedioate Systematic Name
- Ethanedioic acid, 1,2-bis[2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenyl] ester Synonym
- Ethanedioic acid, bis[2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenyl] ester Synonym
- 1,2-Bis[2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenyl] ethanedioate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 677.19 g/mol | CAS Common Chemistry |
| 677.1879999999999 g/mol | RDKit | |
| 677.188 g/mol | RDKit | |
| 677.17 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC=1C(Cl)=C(Cl)C=C(Cl)C1C(=O)OCCCCC)C(=O)OC=2C(Cl)=C(Cl)C=C(Cl)C2C(=O)OCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-13(27)11-15(29)19(31)21(17)39-25(35)26(36)40-22-18(14(28)12-16(30)20(22)32)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PURKHUDOTFUVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2-Bis[2,3,5-trichloro-6-[(pentyloxy)carbonyl]phenyl] ethanedioate | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 105.2 Ų | RDKit |
| LogP | 8.812 | RDKit |
| Molar Refractivity | 153.82899999999972 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 673.9602338079999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
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MW = 677.19 g/mol. Edit any field — others recompute live.
