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2701-86-2

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Basic Information
CAS No.: 2701-86-2
Name: 1,4-Dichloro-2-[(Z)-2-chloro-1-diethoxyphosphoryloxy-ethenyl]benzene
Molecular Structure:
Molecular Structure of 2701-86-2 (1,4-Dichloro-2-[(Z)-2-chloro-1-diethoxyphosphoryloxy-ethenyl]benzene)
Formula: C12H14Cl3O4P
Molecular Weight: 359.57
Synonyms: Phosphoricacid, 2-chloro-1-(2,5-dichlorophenyl)vinyl diethyl ester (7CI,8CI);Benzyl alcohol,2,5-dichloro-a-(chloromethylene)-,diethyl phosphate;2-Chloro-1-(2,5-dichlorophenyl)vinyl diethyl phosphate;GC3583;NSC 14036;SD 8210;
Density: 1.373 g/cm3
Boiling Point: 395.4°C at 760 mmHg
Flash Point: 297.5°C
PSA: 54.57000
LogP: 5.72830
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Specification

The Diethyl 1-(2,5-dichlorophenyl)-2-chlorovinyl phosphate, with the cas registry number 2701-86-2, has the systematic name and IUPAC name of (Z)-2-chloro-1-(2,5-dichlorophenyl)ethenyl diethyl phosphate. The molecular formula of the chemical is C12H14Cl3O4P.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.51; (4)ACD/LogD (pH 7.4): 4.51; (5)ACD/BCF (pH 5.5): 1572.69; (6)ACD/BCF (pH 7.4): 1572.69; (7)ACD/KOC (pH 5.5): 6757.02; (8)ACD/KOC (pH 7.4): 6757.02; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 54.57 Å2; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 81.43 cm3; (15)Molar Volume: 261.8 cm3; (16)Polarizability: 32.28×10-24cm3; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.373 g/cm3; (19)Flash Point: 297.5 °C; (20)Enthalpy of Vaporization: 62.03 kJ/mol; (21)Boiling Point: 395.4 °C at 760 mmHg; (22)Vapour Pressure: 4.21E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ccc(Cl)cc1C(OP(=O)(OCC)OCC)=[C@H]Cl
(2)InChI: InChI=1/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-7-9(14)5-6-11(10)15/h5-8H,3-4H2,1-2H3/b12-8-
(3)InChIKey: SRZOWOUWGAIUTI-WQLSENKSBB

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 406mg/kg (406mg/kg)   Journal of Economic Entomology. Vol. 65, Pg. 632, 1972.
 
rat LD50 oral 35mg/kg (35mg/kg)   Agricultural Research Service, USDA Information Memorandum. Vol. 20, Pg. 11, 1966.