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Dibenzothiophene

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Name

Dibenzothiophene

EINECS 205-072-9
CAS No. 132-65-0 Density 1.252 g/cm3
PSA 28.24000 LogP 4.05450
Solubility soluble in water Melting Point 97-100 °C(lit.)
Formula C12H8S Boiling Point 332.5 °C at 760 mmHg
Molecular Weight 184.262 Flash Point 114.806 °C
Transport Information UN 2811 Appearance White to light yellow crystal powder
Safety 36 Risk Codes 22-20/21/22
Molecular Structure Molecular Structure of 132-65-0 (Dibenzothiophene) Hazard Symbols HarmfulXn
Synonyms

2,2'-Biphenylylenesulfide;9-Thiafluorene;Dibenzo[b,d]thiophene;Diphenylene sulfide;NSC2843;[1,1'-Biphenyl]-2,2'-diyl sulfide;

Article Data 191

Dibenzothiophene Specification

Dibenzothiophene(132-65-0) is a fluorene derivative with the appearance of colourless crystals. It is insoluble in water but can be soluble in Benzene and other related organic solvents. Dibenzothiophene is produced by the reaction of Biphenyl and Sulfur dichloride.The Aluminium trichloride is added as catalyst at the same time. It is used as an intermediate in synthesis of many useful compounds. It is stable under normal temperatures and pressures but it also should  be stored in a tightly closed container when not in use and stored in a cool, dry place.

Physical properties about Dibenzothiophene are: (1)ACD/LogP: 4.491; (2)ACD/LogD (pH 5.5): 4.49; (3)ACD/LogD (pH 7.4): 4.49; (4)ACD/BCF (pH 5.5): 1523.87; (5)ACD/BCF (pH 7.4): 1523.87; (6)ACD/KOC (pH 5.5): 6606.20; (7)ACD/KOC (pH 7.4): 6606.20; (8)Index of Refraction: 1.756; (9)Molar Refractivity: 60.322 cm3; (10)Molar Volume: 147.145 cm3; (11)Polarizability: 23.914 10-24cm3; (12)Surface Tension: 53.5789985656738 dyne/cm; (13)Density: 1.252 g/cm3; (14)Flash Point: 114.806 °C; (15)Enthalpy of Vaporization: 55.245 kJ/mol; (16)Boiling Point: 332.5 °C at 760 mmHg

You can still convert the following datas into molecular structure:
(1)InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H;
(2)InChIKey=IYYZUPMFVPLQIF-UHFFFAOYSA-N;
(3)Smilesc12c3c(cccc3)sc1cccc2

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 4, Pg. 378, 1952.
mouse LD50 oral 470mg/kg (470mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

BEHAVIORAL: COMA
Fundamental and Applied Toxicology. Vol. 12, Pg. 787, 1989.

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