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| CAS No.: | 5954-90-5 |
|---|---|
| Name: | Methylphosphonothioic acid O-(4-cyanophenyl)O-phenyl ester |
| Molecular Structure: | |
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| Formula: | C14H12NO2PS |
| Molecular Weight: | 289.295 |
| Synonyms: | Phosphonothioic acid,methyl-,O-phenyl ester,O-ester with p-hydroxybenzonitrile;Phosphonothioic acid,methyl-,O-(4-cyanophenyl) O-phenyl ester;ENT 25,870;O-(4-Cyanophenyl) O-phenyl methylphosphonothioate; |
| Density: | 1.29g/cm3 |
| Boiling Point: | 411.5°C at 760 mmHg |
| Flash Point: | 202.6°C |
| Safety: | Poison by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of SOx, POx, NOx, and CN−. See also NITRILES. |
| PSA: | 84.15000 |
| LogP: | 4.60598 |
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Chemistry
Molecule structure of Phosphonothioic acid, methyl-, O-phenyl ester, O-ester with p-hydroxybenzonitrile (CAS NO.5954-90-5):
IUPAC Name: 4-[Methyl(phenoxy)phosphinothioyl]oxybenzonitrile
Molecular Weight: 289.289341 g/mol
Molecular Formula: C14H12NO2PS
Density: 1.29 g/cm3
Boiling Point: 411.5 °C at 760 mmHg
Flash Point: 202.6 °C
Index of Refraction: 1.615
Molar Refractivity: 77.87 cm3
Molar Volume: 222.9 cm3
Polarizability: 30.87×10-24 cm3
Surface Tension: 59.2 dyne/cm
Enthalpy of Vaporization: 66.39 kJ/mol
Vapour Pressure: 5.58E-07 mmHg at 25 °C
XLogP3-AA: 4.5
H-Bond Acceptor: 3
Rotatable Bond Count: 4
Exact Mass: 289.032636
MonoIsotopic Mass: 289.032636
Topological Polar Surface Area: 42.2
Heavy Atom Count: 19
Complexity: 378
Canonical SMILES: CP(=S)(OC1=CC=CC=C1)OC2=CC=C(C=C2)C#N
InChI: InChI=1S/C14H12NO2PS/c1-18(19,16-13-5-3-2-4-6-13)17-14-9-7-12(11-15)8-10-14/h2-10H,1H3
InChIKey of Phosphonothioic acid, methyl-, O-phenyl ester, O-ester with p-hydroxybenzonitrile (CAS NO.5954-90-5): WVLHBTMVPFIQTG-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:79 mg/kg | ARSIM* Agricultural Research Service, USDA Information Memorandum. 20 (1966),15. | ||
| 2. | orl-gpg LDLo:1 mg/kg | JEENAI Journal of Economic Entomology. 61 (5)(1968),1261. | ||
| 3. | scu-gpg LDLo:5 mg/kg | JEENAI Journal of Economic Entomology. 61 (5)(1968),1261. |
Consensus Reports
Cyanide and its compounds are on The Community Right-To-Know List.
Safety Profile
Poison by ingestion and subcutaneous routes. When heated to decomposition it emits very toxic fumes of SOx, POx, NOx, and CN−. See also NITRILES.
Specification
Phosphonothioic acid, methyl-, O-phenyl ester, O-ester with p-hydroxybenzonitrile (CAS NO.5954-90-5) is also named as AI3-25870 ; BRN 2743721 ; CP-40507 ; ENT 25,870 ; Monsanto CP-40507 ; O-(4-Cyanophenyl) O-phenyl methylphosphonothioate ; Phosphonothioic acid, methyl-, O-(4-cyanophenyl) O-phenyl ester .