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Benthiocarb
CAS: 28249-77-6 | C12H16ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28249-77-6
Molecular Formula:
C12H16ClNOS
Molecular Mass:
257.79 g/mol
Names and Synonyms:
Benthiocarb
Carbamothioic acid, N,N-diethyl-, S-[(4-chlorophenyl)methyl] ester
Carbamic acid, diethylthio-, S-(p-chlorobenzyl) ester
Carbamothioic acid, diethyl-, S-[(4-chlorophenyl)methyl] ester
α-Toluenethiol, p-chloro-, diethylcarbamate
Saturn (pesticide)
IMC 3950
S-(p-Chlorobenzyl) N,N-diethylthiocarbamate
S-(4-Chlorobenzyl) N,N-diethylthiocarbamate
Saturn
Benthiocarb
S-p-Chlorobenzyl diethylthiocarbamate
S-(p-Chlorobenzyl) N,N-diethylthiolocarbamate
p-Chlorobenzyl N,N-diethylthiolcarbamate
p-Chlorobenzyl diethylthiolcarbamate
B 3015
S-(4-Chlorobenzyl) diethylthiolcarbamate
Thiobencarb
S-4-Chlorobenzyl N,N-diethylthiolcarbamate
S-(4-Chlorobenzyl) diethylthiocarbamate
Bolero
Bolero 8EC
Sadan
B 3015 (pesticide)
Bencarb
Identifiers:
SMILES:
CCN(CC)C(=O)SCc1ccc(Cl)cc1
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
Key Properties
Boiling Point
126-129 °C @ Press: 8 x 10-3 Torr
CAS Common Chemistry
Melting Point
3.3 °C
CAS Common Chemistry
Density
1.145-1.180 g/cm3 @ Temp: 20 °C
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 | 257.79 g/mol | CAS Common Chemistry |
| 257.786 g/mol | RDKit | |
| 257.064112812 g/mol | RDKit | |
| 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 |
| Density | 1.145-1.180 g/cm3 @ Temp: 20 °C | 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 |
| Benthiocarb | 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 |
| LogP | 4.035000000000004 | RDKit |
| Molar Refractivity | 71.06400000000004 | RDKit |
