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Trichloronate
CAS: 327-98-0 | C10H12Cl3O2PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
327-98-0
Molecular Formula:
C10H12Cl3O2PS
Molecular Mass:
333.60 g/mol
Names and Synonyms:
Trichloronate
Phosphonothioic acid, ethyl-, O-ethyl O-(2,4,5-trichlorophenyl) ester
S 4400
5082A
BAY 37289
Bayer S 4400
Chemagro 37289
O-Ethyl O-2,4,5-trichlorophenyl ethylphosphonothioate
Trichloronate
Trichloronat
Agritox
Bayer 37289
Bayer 5081
ENT-25712
Fitosol
Phytosol
Richloronate
(±)-Trichloronate
Identifiers:
SMILES:
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
InChI:
InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3
Key Properties
Boiling Point
108 °C @ Press: 0.01 Torr
CAS Common Chemistry
Density
1.37 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.60 g/mol | CAS Common Chemistry |
| 333.60400000000004 g/mol | RDKit | |
| 331.936120294 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.365 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloronate | CAS Common Chemistry |
| Boiling Point | 108 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OC1=CC(Cl)=C(Cl)C=C1Cl)(OCC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANIAQSUBRGXWLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trichloronate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 5.391500000000002 | RDKit |
| Molar Refractivity | 78.55200000000002 | RDKit |
