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Molecule
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
Identifiers
CAS Registry Number
56-72-4
SMILES
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
InChI Key
BXNANOICGRISHX-UHFFFAOYSA-N
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
Names and Synonyms
- Coumaphos Synonym
- Phosphorothioic acid, O-(3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl ester Synonym
- Coumarin, 3-chloro-7-hydroxy-4-methyl-, O-ester with O,O-diethyl phosphorothioate Synonym
- Umbelliferone, 3-chloro-4-methyl-, O,O-diethyl phosphorothioate Synonym
- ENT 17,957 Synonym
- Bayer 21/199 Synonym
- Agridip Synonym
- 3-Chloro-7-hydroxy-4-methyl-coumarin O,O-diethyl phosphorothioate Synonym
- 3-Chloro-7-hydroxy-4-methyl-coumarin O-ester with O,O-diethyl phosphorothioate Synonym
- O-3-Chloro-4-methyl-7-coumarinyl O,O-diethyl phosphorothioate Synonym
- 3-Chloro-4-methyl-7-coumarinyl diethyl phosphorothioate Synonym
- 3-Chloro-4-methyl-7-hydroxycoumarin diethyl thiophosphoric acid ester Synonym
- 3-Chloro-4-methylumbelliferone O-ester with O,O-diethyl phosphorothioate Synonym
- Coumafos Synonym
- Coumaphos Synonym
- O,O-Diethyl O-(3-chloro-4-methyl-7-coumarinyl) phosphorothioate Synonym
- O,O-Diethyl O-(3-chloro-4-methyl-2-oxo-2H-benzopyran-7-yl) phosphorothioate Synonym
- O,O-Diethyl O-3-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl phosphorothioate Synonym
- O,O-Diethyl 3-chloro-4-methyl-7-umbelliferone thiophosphate Synonym
- Muscatox Synonym
- Asuntol Synonym
- Baymix Synonym
- Co-ral Synonym
- Meldane Synonym
- Resitox Synonym
- Meldone Synonym
- O-(3-Chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl) O,O-diethyl phosphorothioate Synonym
- Baymix 50 Synonym
- Muscotox Synonym
- Perizin Synonym
- Koral Synonym
- Co-ral (phosphate) Synonym
- NSC 8944 Synonym
- Prince Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.77 g/mol | CAS Common Chemistry |
| 362.7710000000001 g/mol | RDKit | |
| 362.771 g/mol | RDKit | |
| 362.761 g/mol | chempirical lib | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.47 g/cm3 @ 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 |
| 57.9 Ų | RDKit | |
| LogP | 4.431120000000004 | RDKit |
| 4.4311 | RDKit | |
| Molar Refractivity | 90.39600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 362.0144589219999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
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.
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MW = 362.77 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
