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Molecule
Benthiocarb
CAS: 28249-77-6 · C12H16ClNOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28249-77-6
- Molecular Formula
- C12H16ClNOS
- Molecular Mass
- 257.79 g/mol
Identifiers
CAS Registry Number
28249-77-6
SMILES
CCN(CC)C(=O)SCc1ccc(Cl)cc1
InChI Key
QHTQREMOGMZHJV-UHFFFAOYSA-N
InChI
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3
Names and Synonyms
- Benthiocarb Common Name
- Carbamothioic acid, N,N-diethyl-, S-[(4-chlorophenyl)methyl] ester Synonym
- Carbamic acid, diethylthio-, S-(p-chlorobenzyl) ester Synonym
- Carbamothioic acid, diethyl-, S-[(4-chlorophenyl)methyl] ester Synonym
- α-Toluenethiol, p-chloro-, diethylcarbamate Synonym
- Saturn (pesticide) Synonym
- IMC 3950 Synonym
- S-(p-Chlorobenzyl) N,N-diethylthiocarbamate Synonym
- S-(4-Chlorobenzyl) N,N-diethylthiocarbamate Synonym
- Saturn Synonym
- Benthiocarb Synonym
- S-p-Chlorobenzyl diethylthiocarbamate Synonym
- S-(p-Chlorobenzyl) N,N-diethylthiolocarbamate Synonym
- p-Chlorobenzyl N,N-diethylthiolcarbamate Synonym
- p-Chlorobenzyl diethylthiolcarbamate Synonym
- B 3015 Synonym
- S-(4-Chlorobenzyl) diethylthiolcarbamate Synonym
- Thiobencarb Synonym
- S-4-Chlorobenzyl N,N-diethylthiolcarbamate Synonym
- S-(4-Chlorobenzyl) diethylthiocarbamate Synonym
- Bolero Synonym
- Bolero 8EC Synonym
- Sadan Synonym
- B 3015 (pesticide) Synonym
- Bencarb Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.79 g/mol | CAS Common Chemistry |
| 257.786 g/mol | RDKit | |
| 257.776 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benthiocarb | CAS Common Chemistry |
| Boiling Point | 126-129 °C @ Press: 8 x 10-3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(SCC1=CC=C(Cl)C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHTQREMOGMZHJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.3 °C | CAS Common Chemistry |
| Name | Thiobencarb | 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 | 1 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 4.035000000000004 | RDKit |
| 4.035 | RDKit | |
| 3.83 | chempirical lib | |
| Molar Refractivity | 71.06400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 257.064112812 g/mol | RDKit |
| Density | 1.145-1.180 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 257.79 g/mol. Edit any field — others recompute live.
