Name: DIFETHIALONE
SKU: 104653-34-1

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Basic Information

Molecular Structure:
CAS No.:	104653-34-1
Name:	DIFETHIALONE

Formula:	C₃₁H₂₃BrO₂S
Molecular Weight:	539.48
Synonyms:	Difethiarol;LM 2219;Baraki;Difethialone;
Density:	1.442 g/cm³
Melting Point:	233-236oC
Boiling Point:	659.6 °C at 760 mmHg
Flash Point:	352.7 °C
PSA:	65.54000
LogP:	8.25850

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Specification

The Difethialone, with the CAS registry number 104653-34-1, has the IUPAC name 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one. Its molecular formula is C₃₁H₂₃BrO₂S and its classification codes are Agricultural Chemical; Rodenticide. Additionally, it's an anticoagulant used as a rodenticide.

Other characteristics of the Difethialone can be summarised as followings: (1)ACD/LogP: 9.07; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.03; (4)ACD/LogD (pH 7.4): 6.27; (5)ACD/BCF (pH 5.5): 419700.13; (6)ACD/BCF (pH 7.4): 7239.97; (7)ACD/KOC (pH 5.5): 186589.58; (8)ACD/KOC (pH 7.4): 3218.73; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.707; (14)Molar Refractivity: 145.71 cm³; (15)Molar Volume: 374 cm³; (16)Polarizability: 57.76×10^-24cm³; (17)Surface Tension: 60.4 dyne/cm; (18)Density: 1.442 g/cm³; (19)Flash Point: 352.7 °C; (20)Enthalpy of Vaporization: 102 kJ/mol; (21)Boiling Point: 659.6 °C at 760 mmHg; (22)Vapour Pressure: 2.68E-18 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1ccc(cc1)c2ccc(cc2)C6Cc3ccccc3C(C=4C(=O)c5c(SC=4O)cccc5)C6
2.InChI: InChI=1/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
3.InChIKey: VSVAQRUUFVBBFS-UHFFFAOYAP

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Source
bird - domestic	LD50	oral	870ug/kg (0.87mg/kg)	Defense des Vegetaux. Vol. 43(255-256), Pg. 21, 1989.
mouse	LD50	oral	1900ug/kg (1.9mg/kg)	Defense des Vegetaux. Vol. 43(255-256), Pg. 21, 1989.
pig	LD50	oral	4mg/kg (4mg/kg)	Defense des Vegetaux. Vol. 43(255-256), Pg. 21, 1989.
rat	LD50	oral	550ug/kg (0.55mg/kg)	Defense des Vegetaux. Vol. 43(255-256), Pg. 21, 1989.