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Coumaphos
CAS: 56-72-4 | C14H16ClO5PS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
56-72-4
Molecular Formula:
C14H16ClO5PS
Molecular Mass:
362.77 g/mol
Names and Synonyms:
Coumaphos
Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester
Coumarin, 3-chloro-7-hydroxy-4-methyl-, O-ester with O,O-diethyl phosphorothioate
Umbelliferone, 3-chloro-4-methyl-, O,O-diethyl phosphorothioate
ENT 17,957
Bayer 21/199
Agridip
3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate
3-Chloro-7-hydroxy-4-methyl-coumarin O-ester with O,O-diethyl phosphorothioate
O-3-Chloro-4-methyl-7-coumarinyl O,O-diethyl phosphorothioate
3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate
3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester
3-Chloro-4-methylumbelliferone O-ester with O,O-diethyl phosphorothioate
Coumafos
Coumaphos
O,O-Diethyl O-(3-chloro-4-methyl-7-coumarinyl) phosphorothioate
O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-benzopyran-7-yl) phosphorothioate
O,O-Diethyl O-3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl phosphorothioate
O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate
Muscatox
Asuntol
Baymix
Co-ral
Meldane
Resitox
Meldone
O-(3-Chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate
Baymix 50
Muscotox
Perizin
Koral
Co-ral (phosphate)
NSC 8944
Prince
Identifiers:
SMILES:
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChI:
InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
Key Properties
Melting Point
91 °C
CAS Common Chemistry
Density
1.47 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 | 362.77 g/mol | CAS Common Chemistry |
| 362.7710000000001 g/mol | RDKit | |
| 362.0144589219999 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.47 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumaphos | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=C(OP(=S)(OCC)OCC)C=CC2C(=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BXNANOICGRISHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | Coumaphos | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| LogP | 4.431120000000004 | RDKit |
| Molar Refractivity | 90.39600000000003 | RDKit |
