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333-29-9

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Basic Information
CAS No.: 333-29-9
Name: PHOSPHOLAN
Article Data: 1
Molecular Structure:
Molecular Structure of 333-29-9 (PHOSPHOLAN)
Formula: C7H14 N O2 P S3
Molecular Weight: 271.365
Synonyms: Imidocarbonicacid, (diethoxyphosphinothioyl)dithio-, cyclic ethylene ester (7CI,8CI);(Diethoxyphosphinothioyl)dithioimidocarbonic acid cyclic ethylene ester;2-[Diethoxyphosphinothioylimino]-1,3-dithiolane; AC 43064; American Cyanamid43064; CL 43064; Cyclic ethylene (diethoxyphosphinothioyl)dithioimidocarbonate;Cyloone; EI 43064; Ent 25809
Density: 1.42g/cm3
Melting Point: 35-37 °C(Solv: hexane (110-54-3))
Boiling Point: 347.6°Cat760mmHg
Flash Point: 164°C
Risk Codes: R10; R34; R20/21/22
Safety: Poison by ingestion and skin contact. An insecticide. When heated to decomposition it emits very toxic fumes of NOx and SOx.
PSA: 123.32000
LogP: 3.77050
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Chemistry

Molecule structure of Cyloone (CAS NO.333-29-9) :

IUPAC Name: N-diethoxyphosphinothioyl-1,3-dithiolan-2-imine 
Molecular Weight: 271.360321 g/mol
Molecular Formula: C7H14NO2PS3 
Density: 1.42 g/cm3 
Boiling Point: 347.6 °C at 760 mmHg 
Flash Point: 164 °C
Index of Refraction: 1.625
Molar Refractivity: 67.52 cm3
Molar Volume: 190.8 cm3
Polarizability: 26.76*10-24 cm3
Surface Tension: 52.1 dyne/cm 
Enthalpy of Vaporization: 56.85 kJ/mol
Vapour Pressure: 0.000107 mmHg at 25 °C
XLogP3-AA: 3.6
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 270.992427
MonoIsotopic Mass: 270.992427
Topological Polar Surface Area: 30.8
Heavy Atom Count: 14 
Complexity: 241
Canonical SMILES: CCOP(=S)(N=C1SCCS1)OCC
InChI: InChI=1S/C7H14NO2PS3/c1-3-9-11(12,10-4-2)8-7-13-5-6-14-7/h3-6H2,1-2H3
InChIKey of Cyloone (CAS NO.333-29-9) : YWITZONHXPIYDK-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:14 mg/kg

     IPCLBZ    International Pest Control. 22 (1980),40.
2.    

orl-mus LD50:62 mg/kg

     AECTCV    Archives of Environmental Contamination and Toxicology. 14 (1985),111.
3.    

skn-rbt LD50:23 mg/kg

     GUCHAZ    Guide to the Chemicals Used in Crop Protection 6 (1973),200.
4.    

orl-ckn LD50:5200 µg/kg

     EXPEAM    Experientia. 30 (1974),63.
5.    

orl-bwd LD50:1800 µg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 26 (1973),154.
6.    

skn-bwd LD50:10 mg/kg

     TXAPA9    Toxicology and Applied Pharmacology. 26 (1973),154.

Safety Profile

Poison by ingestion and skin contact. An insecticide. When heated to decomposition it emits very toxic fumes of NOx and SOx.

Specification

 Cyloone (CAS NO.333-29-9) is also called (Diethoxyphosphinothioyl)dithioimidocarbonic acid cyclic ethylene ester ; 1,3-Dithiolane, 2-(diethoxyphosphinylimino)-2-(Diethoxyphosphinothioylimino)-1,3-dithiolane ; AC-43064 ; AI3-25809 ; American cyanamid AC 43,064 ; BRN 4804631 ; CL-43,064 ; Cyclic ethylene (diethoxyphosphinothioyl)dithioimidocarbonate ; Cyclic ethylene ester of (diethoxyphosphinothioyl)dithioimidocarbonic acid ; ENT 25,809 ; O,O-Diethyl 1,3-dithiolan-2-ylidenephosphoramidothioate ; Phosphoramidothioic acid, 1,3-dithiolan-2-ylidene-, O,O-diethyl ester .