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Triallate
CAS: 2303-17-5 | C10H16Cl3NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2303-17-5
Molecular Formula:
C10H16Cl3NOS
Molecular Mass:
304.67 g/mol
Names and Synonyms:
Triallate
Carbamothioic acid, N,N-bis(1-methylethyl)-, S-(2,3,3-trichloro-2-propen-1-yl) ester
Carbamic acid, diisopropylthio-, S-(2,3,3-trichloroallyl) ester
Carbamothioic acid, bis(1-methylethyl)-, S-(2,3,3-trichloro-2-propenyl) ester
2-Propene-1-thiol, 2,3,3-trichloro-, diisopropylcarbamate
CP 23426
Avadex BW
Far-Go
Triallate
S-2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate
Dipthal
S-2,3,3-Trichloroallyl diisopropylthiocarbamate
2,3,3-Trichloroallyl N,N-diisopropylthiocarbamate
Triamyl
NSC 379698
Trillate
Identifiers:
SMILES:
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
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
Key Properties
Boiling Point
117 °C @ Press: 0.3 Torr
CAS Common Chemistry
Melting Point
29-30 °C
CAS Common Chemistry
Density
1.27 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 | 304.67 g/mol | CAS Common Chemistry |
| 304.6700000000001 g/mol | RDKit | |
| 303.00181817199996 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.273 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 117 °C @ Press: 0.3 Torr | 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 |
| LogP | 4.843900000000003 | RDKit |
| Molar Refractivity | 74.55000000000004 | RDKit |
