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52819-14-4

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Basic Information
CAS No.: 52819-14-4
Name: 3,4-dichlorothiophene 1,1-dioxide
Molecular Structure:
Molecular Structure of 52819-14-4 (3,4-dichlorothiophene 1,1-dioxide)
Formula: C4H2Cl2O2S
Molecular Weight: 185.028480
Synonyms: 3,4-Dichlorothiophen-1,1-dioxide;3,4-Dichlorothiophene 1,1-dioxide;
Density: 1.74 g/cm3
Melting Point: 113 °C
Boiling Point: 256.2 °C at 760 mmHg
Flash Point: 108.7 °C
PSA: 42.52000
LogP: 2.65600
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Specification

The Thiophene,3,4-dichloro-, 1,1-dioxide, with the CAS registry number 52819-14-4, has the systematic name 3,4-dichlorothiophene 1,1-dioxide. Its molecular formula is C4H2Cl2O2S and its molecular weight is 185.028480.

Other characteristics of the Thiophene,3,4-dichloro-, 1,1-dioxide can be summarised as followings: (1)ACD/LogP: 0.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 0.15; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 28.92; (8)ACD/KOC (pH 7.4): 28.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 36.36 cm3; (15)Molar Volume: 105.7 cm3; (16)Polarizability: 14.41×10-24cm3; (17)Surface Tension: 53.3 dyne/cm; (18)Density: 1.74 g/cm3; (19)Flash Point: 108.7 °C; (20)Enthalpy of Vaporization: 47.37 kJ/mol; (21)Boiling Point: 256.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0251 mmHg at 25°C.

Uses of the Thiophene,3,4-dichloro-, 1,1-dioxide: It could react with 2,5-dimethyl-furan to obtain the 1-(4,5-dichloro-2-methyl-phenyl)-propan-2-one. This reaction needs the time 0.5 hour and the temperature 93 °C. The yield is about 77 %.

the Thiophene,3,4-dichloro-, 1,1-dioxide could react with 2,5-dimethyl-furan to obtain the 1-(4,5-dichloro-2-methyl-phenyl)-propan-2-one

You can still convert the following datas into molecular structure: 
1.SMILES: Cl/C1=C/S(=O)(=O)/C=C1/Cl
2.InChI: InChI=1/C4H2Cl2O2S/c5-3-1-9(7,8)2-4(3)6/h1-2H
3.InChIKey: CIDAIMONSYOOGS-UHFFFAOYAH

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 7mg/kg (7mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05377,