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Molecule
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
Identifiers
CAS Registry Number
2303-16-4
SMILES
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
InChI Key
SPANOECCGNXGNR-UHFFFAOYSA-N
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
Names and Synonyms
- Di-Allate Common Name
- Carbamothioic acid, N,N-bis(1-methylethyl)-, S-(2,3-dichloro-2-propen-1-yl) ester Synonym
- Carbamic acid, diisopropylthio-, S-(2,3-dichloroallyl) ester Synonym
- Carbamothioic acid, bis(1-methylethyl)-, S-(2,3-dichloro-2-propenyl) ester Synonym
- 2,3-DCDT Synonym
- CP 15336 Synonym
- Avadex Synonym
- 2,3-Dichloroallyl N,N-diisopropylthiolcarbamate Synonym
- DATC Synonym
- Di-allate Synonym
- S-(2,3-Dichloroallyl) diisopropylthiocarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.22 g/mol | CAS Common Chemistry |
| 270.225 g/mol | RDKit | |
| 270.212 g/mol | chempirical lib | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.188 g/cm3 @ 25 °C | 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 |
| 20.31 Ų | RDKit | |
| LogP | 4.277400000000004 | RDKit |
| 4.2774 | RDKit | |
| 4.57 | chempirical lib | |
| Molar Refractivity | 69.75400000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 269.040790524 g/mol | RDKit |
| Boiling Point | 150 °C @ 9 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
160
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 = 270.22 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
