りん酸2,2,2-トリクロロエチル

りん酸二水素2,2,2-トリクロロエチル · リン酸トリクロロエチル · りん酸2,2,2-トリクロロエチル · トリクロホス · (2,2,2-トリクロロエトキシ)ホスホン酸 · triclofos · 2,2,2-TRICHLOROETHYLPHOSPHATE · Phosphoric acid 2,2,2-trichloroethyl

https://huagongshe.com/ja/chemical/5563

識別子と物理属性

CAS No.	306-52-5
分子式	C2H4Cl3O4P
平均分子量	229.38 g/mol
単同位体質量	227.89127828 g/mol
SMILES	O=P(O)(O)OCC(Cl)(Cl)Cl
InChIKey	YYQRGCZGSFRBAM-UHFFFAOYSA-N
PubChem CID	5563
ChEMBL	CHEMBL1201317
ChEBI	CHEBI:9695
EC No.	206-185-6
DTXSID	DTXSID9023700
現地名	りん酸2,2,2-トリクロロエチル

化学・物理的性質

XLogP	0.3
極性表面積	66.8
水素結合供与体数	2
水素結合受容体数	4
回転可能結合数	2
重原子数	10
形式電荷	0
複雑度	147
味	SALINE
Color/Form	WHITE OR ALMOST WHITE POWDER
溶解度	SOL IN WATER /MONOSODIUM/1 g in 250 ml alcoholalmost insol in ether
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Other Experimental Properties	STABLE IN LIGHT, UNSTABLE IN HEAT ABOVE ROOM TEMP /MONOSODIUM/
沸点	321.2±52.0 °C(Predicted)
密度	1.891±0.06 g/cm3(Predicted)
pKa（酸解離定数）	1.65±0.10(Predicted)
ヘンリー定数	7.0×107 mol/(m3Pa) at 25℃, HSDB (2015)
EPAの化学物質情報	Ethanol, 2,2,2-trichloro-, dihydrogen phosphate (306-52-5)

化学的特性

White powder with saline taste; soluble in water, almost insoluble in ether, and slightly soluble in alcohol (1 g/ 250 mL). Hygroscopic in air. Stable in light; unstable in above ambient temperatures.

安全性と法規制

その他の安全情報	IMAP assessments - Ethanol, 2,2,2-trichloro-, dihydrogen phosphate: Environment tier I assessment
Special Reports	BLALOCK CCDRUG EVALUATION DATA: TRICLOFOS SODIUMDRUG INTEL CLIN PHARM 7 (MAR): 126-8 (1973). MONOGRAPH ON TRICLOFOS SODIUM INCLUDING CHEMISTRY, MECHANISM OF ACTION, TOXICOLOGY, BIOPHARMACEUTICS, MFR CLAIMS, SIDE EFFECTS & ADVERSE REACTIONS, DRUG INTERACTIONS, DOSAGE & ADMIN & COST IS PRESENTED.
処分方法	SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
相互作用	...TRICLOFOS.../IS/ SLOWLY HYDROLYZED IN STOMACH TO YIELD CHLORAL HYDRATE AND .../IT HAS/ BEEN SHOWN TO DECR WARFARIN HALF-LIFE BY INCR AMT OF UNBOUND WARFARIN AVAILABLE FOR METABOLISM....TRICLOFOS /IS/...METABOLIZED TO YIELD TRICHLOROETHANOL /WHICH/ WILL INTERACT WITH ALCOHOL.It is proposed that a metabolite of triclofos (trichloroacetic acid) displaces warfarin from plasma protein binding.
環境中動態	TERRESTRIAL FATE: An estimated Koc of 352(1,2,SRC) indicates that triclofos will have moderate mobility in soil(3). Under alkaline soil conditions, hydrolysis of triclofos may be rapid and will be expected to be a major fate process for this compoundthe rate of hydrolysis in neutral or slightly acid soil environments should be slower(4). Triclofos is not expected to volatilize from soil surfaces based on an estimated Henry's Law constant of 1.41X10-13 atm-cu m/mole(5).AQUATIC FATE: Hydrolysis of triclofos, particularly in alkaline waters, will be a major fate process for this compoundin neutral or slightly acidic water, triclofos will hydrolyze less rapidly(1). Triclofos is not expected to volatilize from water surfaces based on an estimated Henry's Law constant of 1.41X10-13 atm-cu/mole(2). If released to an aquatic environment, triclofos is not expected to bioconcentrate with an estimated BCF value of 25(3,4,SRC).ATMOSPHERIC FATE: Based on an estimated vapor pressure of 2.13X10-6 mm Hg at 25 °C(1,SRC), triclofos can exist in both the vapor phase and particulate phase in the ambient atmosphere(2,SRC). It will degrade fairly rapidly in the vapor phase by reaction with photochemically produced hydroxyl radicals with an estimated half-life of 10 days(3,SRC). Particulate phase triclofos may be removed physically from air by wet and dry deposition(SRC).

用途

使用

Triclofos is a hypnotic and sedative recommended for insomnia, nocturnal awakening, and early morning awakening.

製法・合成法

調製方法

Chloral is reduced with sodium borohydride and the resulting trichloroethanol is esterified with polyphosphoric acid to give the dihydrogen phosphate. The ester is then reacted with an equimolar quantity of sodium hydroxide.