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Chlormephos
CAS: 24934-91-6 | C5H12ClO2PS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24934-91-6
Molecular Formula:
C5H12ClO2PS2
Molecular Mass:
234.71 g/mol
Names and Synonyms:
Chlormephos
Phosphorodithioic acid, S-(chloromethyl) O,O-diethyl ester
S-Chloromethyl O,O-diethyl phosphorothiolothionate
MC 2188
O,O-Diethyl S-(chloromethyl) dithiophosphate
Chlormephos
Chlormethylfos
Dotan
Chlormephos-ethyl
Identifiers:
SMILES:
CCOP(=S)(OCC)SCCl
InChI:
InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
Key Properties
Boiling Point
81-85 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.26 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 | 234.71 g/mol | CAS Common Chemistry |
| 234.70999999999998 g/mol | RDKit | |
| 233.97048593399998 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.260 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlormephos | CAS Common Chemistry |
| Boiling Point | 81-85 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | S=P(OCC)(OCC)SCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGTYWWGEWOBMAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Chlormephos | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 3.213400000000002 | RDKit |
| Molar Refractivity | 55.84800000000003 | RDKit |
