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Molecule
Triallate
CAS: 2303-17-5 · C10H16Cl3NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2303-17-5
- Molecular Formula
- C10H16Cl3NOS
- Molecular Mass
- 304.67 g/mol
Identifiers
CAS Registry Number
2303-17-5
SMILES
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
InChI Key
MWBPRDONLNQCFV-UHFFFAOYSA-N
InChI
InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3
Names and Synonyms
- Triallate Common Name
- Carbamothioic acid, N,N-bis(1-methylethyl)-, S-(2,3,3-trichloro-2-propen-1-yl) ester Synonym
- Carbamic acid, diisopropylthio-, S-(2,3,3-trichloroallyl) ester Synonym
- Carbamothioic acid, bis(1-methylethyl)-, S-(2,3,3-trichloro-2-propenyl) ester Synonym
- 2-Propene-1-thiol, 2,3,3-trichloro-, diisopropylcarbamate Synonym
- CP 23426 Synonym
- Avadex BW Synonym
- Far-Go Synonym
- Triallate Synonym
- S-2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate Synonym
- Dipthal Synonym
- S-2,3,3-Trichloroallyl diisopropylthiocarbamate Synonym
- 2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate Synonym
- Triamyl Synonym
- NSC 379698 Synonym
- Trillate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.67 g/mol | CAS Common Chemistry |
| 304.6700000000001 g/mol | RDKit | |
| 304.654 g/mol | chempirical lib | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.273 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(SCC(Cl)=C(Cl)Cl)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16Cl3NOS/c1-6(2)14(7(3)4)10(15)16-5-8(11)9(12)13/h6-7H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MWBPRDONLNQCFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | Triallate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 4.843900000000003 | RDKit |
| 4.8439 | RDKit | |
| 5.14 | chempirical lib | |
| Molar Refractivity | 74.55000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 303.00181817199996 g/mol | RDKit |
| Boiling Point | 117 °C @ 0.3 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 304.67 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
