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Di-Allate
CAS: 2303-16-4 | C10H17Cl2NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2303-16-4
Molecular Formula:
C10H17Cl2NOS
Molecular Mass:
270.22 g/mol
Names and Synonyms:
Di-Allate
Carbamothioic acid, N,N-bis(1-methylethyl)-, S-(2,3-dichloro-2-propen-1-yl) ester
Carbamic acid, diisopropylthio-, S-(2,3-dichloroallyl) ester
Carbamothioic acid, bis(1-methylethyl)-, S-(2,3-dichloro-2-propenyl) ester
2,3-DCDT
CP 15336
Avadex
2,3-Dichloroallyl N,N-diisopropylthiolcarbamate
DATC
Di-allate
S-(2,3-Dichloroallyl) diisopropylthiocarbamate
Identifiers:
SMILES:
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
InChI:
InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3
Key Properties
Boiling Point
150 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
25-30 °C
CAS Common Chemistry
Density
1.19 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 | 270.22 g/mol | CAS Common Chemistry |
| 270.225 g/mol | RDKit | |
| 269.040790524 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.188 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 150 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H17Cl2NOS/c1-7(2)13(8(3)4)10(14)15-6-9(12)5-11/h5,7-8H,6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SPANOECCGNXGNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 25-30 °C | CAS Common Chemistry |
| Name | Di-allate | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 4.277400000000004 | RDKit |
| Molar Refractivity | 69.75400000000003 | RDKit |
