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| CAS No.: | 132-65-0 |
|---|---|
| Name: | Dibenzothiophene |
| Molecular Structure: | |
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|
|
| Formula: | C12H8S |
| Molecular Weight: | 184.262 |
| Synonyms: | 2,2'-Biphenylylenesulfide;9-Thiafluorene;Dibenzo[b,d]thiophene;Diphenylene sulfide;NSC2843;[1,1'-Biphenyl]-2,2'-diyl sulfide; |
| EINECS: | 205-072-9 |
| Density: | 1.252 g/cm3 |
| Melting Point: | 97-100 °C(lit.) |
| Boiling Point: | 332.5 °C at 760 mmHg |
| Flash Point: | 114.806 °C |
| Solubility: | soluble in water |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-20/21/22 |
| Safety: | 36 |
| Transport Information: | UN 2811 |
| PSA: | 28.24000 |
| LogP: | 4.05450 |
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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. |