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| CAS No.: | 13171-22-7 |
|---|---|
| Name: | Phosphoric acid dimethyl 2-chloro-3-(ethylamino)-1-methyl-3-oxo-1-propenyl ester |
| Molecular Structure: | |
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| Formula: | C8H15 Cl N O5 P |
| Molecular Weight: | 271.638 |
| Synonyms: | Phosphoric acid,2-chloro-3-(ethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester (9CI);Phosphoric acid, dimethyl ester, ester with2-chloro-N-ethyl-3-hydroxycrotonamide (7CI,8CI); Crotonamide,2-chloro-N-ethyl-3-hydroxy-, dimethyl phosphate (ester) (8CI); C 776;Deethylphosphamidon; Desethylphosphamidon; Dimethyl phosphate, ester with2-chloro-N-ethyl-3-hydroxycrotonamide; N-Deethylphosphamidon |
| Density: | 1.266g/cm3 |
| Boiling Point: | 401.5°Cat760mmHg |
| Flash Point: | 196.6°C |
| Safety: | Poison by ingestion, intraperitoneal, and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and POx. |
| PSA: | 87.16000 |
| LogP: | 2.50300 |
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Chemistry
Molecule structure of Desethylphosphamidon (CAS NO.13171-22-7) :
IUPAC Name: 2-[[(E)-3-chlorobut-2-enoyl]amino]ethyl dimethyl phosphate
Molecular Weight: 271.635161 g/mol
Molecular Formula: C8H15ClNO5P
Density: 1.266 g/cm3
Boiling Point: 401.5 °C at 760 mmHg
Flash Point: 196.6 °C
Index of Refraction: 1.467
Molar Refractivity: 59.59 cm3
Molar Volume: 214.5 cm3
Polarizability: 23.62*10-24 cm3
Surface Tension: 39 dyne/cm
Enthalpy of Vaporization: 65.26 kJ/mol
Vapour Pressure: 1.17E-06 mmHg at 25 °C
XLogP3-AA: 0.1
H-Bond Donor: 1
H-Bond Acceptor: 5
Rotatable Bond Count: 7
Tautomer Count: 2
Exact Mass: 271.037637
MonoIsotopic Mass: 271.037637
Topological Polar Surface Area: 73.9
Heavy Atom Count: 16
Complexity: 299
Canonical SMILES: CC(=CC(=O)NCCOP(=O)(OC)OC)Cl
Isomeric SMILES: C/C(=C\C(=O)NCCOP(=O)(OC)OC)/Cl
InChI: InChI=1S/C8H15ClNO5P/c1-7(9)6-8(11)10-4-5-15-16(12,13-2)14-3/h6H,4-5H2,1-3H3,(H,10,11)/b7-6+
InChIKey Desethylphosphamidon (CAS NO.13171-22-7) : AGMRZPQLAUDHCO-VOTSOKGWSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:37 mg/kg | ARSIM* Agricultural Research Service, USDA Information Memorandum. 20 (1966),7. | ||
| 2. | ipr-mus LD50:7800 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 13 (1968),37. | ||
| 3. | scu-gpg LDLo:100 mg/kg | JEENAI Journal of Economic Entomology. 62 (4)(1969),934. |
Safety Profile
Poison by ingestion, intraperitoneal, and subcutaneous routes. When heated to decomposition it emits very toxic fumes of Cl−, NOx, and POx.
Specification
Desethylphosphamidon (CAS NO.13171-22-7) 2-Chloro-3-(ethylamino)-1-methyl-3-oxo-1-propenyl dimethyl phosphate ; AI3-27358 ; BRN 1914162 ; C-776 ; Ciba C-776 ; Desethyl phosphamidon ; ENT 27,358 ; NSC 190956 ; Phosphoric acid, 2-chloro-3-(ethylamino)-1-methyl-3-oxo-1-propenyl dimethyl ester ; Phosphoric acid, dimethyl ester, ester with 2-chloro-N-ethyl-3-hydroxycrotonamide .