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| CAS No.: | 4991-65-5 |
|---|---|
| Name: | Tioxolone |
| Article Data: | 6 |
| Molecular Structure: | |
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| Formula: | C7H4O3S |
| Molecular Weight: | 168.173 |
| Synonyms: | 6-Hydroxy-1,3-benzoxathiol-2-one;6-Hydroxy-2-oxo-1,3-benzoxathiole;6-Hydroxy-2-oxobenzoxathiole;Acnosan (antiseborrheic);Camyna;OL 110;Thidoxol;Thioxolon;Thioxolone;Tioxolon;Tioxolone; |
| EINECS: | 225-653-0 |
| Density: | 1.617 g/cm3 |
| Melting Point: | 158-160 °C(lit.) |
| Boiling Point: | 377.8 °C at 760 mmHg |
| Flash Point: | 182.3 °C |
| Appearance: | light yellow to beige powder |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| PSA: | 78.68000 |
| LogP: | 1.56010 |
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Specification
The Tioxolone, with the CAS registry number 4991-65-5, is also known as Tioxolona [INN-Spanish]. It belongs to the product category of Heterocyclic Compounds. Its EINECS registry number is 225-653-0. This chemical's molecular formula is C7H4O3S and molecular weight is 168.17. Its IUPAC name and systematic name are the same which is called 6-hydroxy-1,3-benzoxathiol-2-one. This chemical is light yellow to beige powder.
Physical properties of Tioxolone: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.7; (5)ACD/BCF (pH 5.5): 13.02; (6)ACD/BCF (pH 7.4): 11.03; (7)ACD/KOC (pH 5.5): 218.36; (8)ACD/KOC (pH 7.4): 185.07; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.718; (13)Molar Refractivity: 40.98 cm3; (14)Molar Volume: 103.9 cm3; (15)Surface Tension: 74.5 dyne/cm; (16)Density: 1.617 g/cm3; (17)Melting Point: 158-160 °C(lit.); (18)Flash Point: 182.3 °C; (19)Enthalpy of Vaporization: 65.02 kJ/mol; (20)Boiling Point: 377.8 °C at 760 mmHg; (21)Vapour Pressure: 3.02E-06 mmHg at 25°C.
Uses of Tioxolone: it can be used to produce 6-methoxy-benzo[1,3]oxathiol-2-one. This reaction will need reagent methanol, silver oxide.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. In addition, it may cause inflammation to the skin or other mucous membranes. It is harmful if swallowed and is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC2=C(C=C1O)OC(=O)S2
(2)InChI: InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
(3)InChIKey: SLYPOVJCSQHITR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LC50 | inhalation | 3710mg/m3 (3710mg/m3) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 64(3), Pg. 63, 1999. |
| rat | LD50 | oral | 633mg/kg (633mg/kg) | LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BLOOD: HEMORRHAGE | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 64(3), Pg. 63 |