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Molecule
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
Identifiers
CAS Registry Number
327-98-0
SMILES
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
InChI Key
ANIAQSUBRGXWLS-UHFFFAOYSA-N
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
Names and Synonyms
- Trichloronate Common Name
- Phosphonothioic acid, ethyl-, O-ethyl O-(2,4,5-trichlorophenyl) ester Synonym
- S 4400 Synonym
- 5082A Synonym
- BAY 37289 Synonym
- Bayer S 4400 Synonym
- Chemagro 37289 Synonym
- O-Ethyl O-2,4,5-trichlorophenyl ethylphosphonothioate Synonym
- Trichloronate Synonym
- Trichloronat Synonym
- Agritox Synonym
- Bayer 37289 Synonym
- Bayer 5081 Synonym
- ENT-25712 Synonym
- Fitosol Synonym
- Phytosol Synonym
- Richloronate Synonym
- (±)-Trichloronate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.60 g/mol | CAS Common Chemistry |
| 333.60400000000004 g/mol | RDKit | |
| 333.604 g/mol | RDKit | |
| 333.588 g/mol | chempirical lib | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.365 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trichloronate | 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 |
| 5.3915 | RDKit | |
| 4.97 | chempirical lib | |
| Molar Refractivity | 78.55200000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 331.936120294 g/mol | RDKit |
| Boiling Point | 108 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 333.60 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
