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Molecule
Phosphoric Acid, 2-Chloro-1-(2,4,5-Trichlorophenyl)Ethenyl Dimethyl Ester
CAS: 961-11-5 · C10H9Cl4O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 961-11-5
- Molecular Formula
- C10H9Cl4O4P
- Molecular Mass
- 365.96 g/mol
Identifiers
CAS Registry Number
961-11-5
SMILES
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
InChI Key
UBCKGWBNUIFUST-UHFFFAOYSA-N
InChI
InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3
Names and Synonyms
- Phosphoric Acid, 2-Chloro-1-(2,4,5-Trichlorophenyl)Ethenyl Dimethyl Ester Systematic Name
- Phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl ester Synonym
- Phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl ester Synonym
- Benzyl alcohol, 2,4,5-trichloro-α-(chloromethylene)-, dimethyl phosphate Synonym
- 2-Chloro-1-(2,4,5-trichlorophenyl)vinyl dimethyl phosphate Synonym
- Dimethyl-1-(2,4,5-trichlorophenyl)-2-chlorovinyl phosphate Synonym
- Dimethyl 2,4,5-trichloro-α-(chloromethylene)benzyl phosphate Synonym
- IPO 8 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.96 g/mol | CAS Common Chemistry |
| 365.96400000000006 g/mol | RDKit | |
| 365.964 g/mol | RDKit | |
| 365.952 g/mol | chempirical lib | |
| Canonical SMILES | O=P(OC(=CCl)C1=CC(Cl)=C(Cl)C=C1Cl)(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C10H9Cl4O4P/c1-16-19(15,17-2)18-10(5-11)6-3-8(13)9(14)4-7(6)12/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBCKGWBNUIFUST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97.5 °C | CAS Common Chemistry |
| Name | Phosphoric acid, 2-chloro-1-(2,4,5-trichlorophenyl)ethenyl dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 5.6015000000000015 | RDKit |
| 5.6015 | RDKit | |
| Molar Refractivity | 78.01150000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 363.89925611800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 365.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9Cl4O4P.
