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CAS No.: | 480-94-4 |
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Name: | 3-MERCAPTOINDOLE |
Article Data: | 13 |
Molecular Structure: | |
Formula: | C8H7NS |
Molecular Weight: | 149.216 |
Synonyms: | Indole-3-thiol(8CI);3-Mercaptoindole;3-Sulfanylindole; |
Density: | 1.303 g/cm3 |
Melting Point: | 97-100 °C |
Boiling Point: | 326.6 °C at 760 mmHg |
Flash Point: | 151.3 °C |
Appearance: | Crystalline solid |
Hazard Symbols: | Xi |
Risk Codes: | 36 |
Safety: | 26 |
PSA: | 54.59000 |
LogP: | 2.45660 |
The CAS register number of 1H-Indole-3-thiol is 480-94-4. It also can be called as 3-Mercaptoindole. The molecular formula about this chemical is C8H7NS and the molecular weight is 149.21. It belongs to the following product categories which include pharmacetical; Indole Derivatives; Sulfur & Selenium Compounds and so on. This chemical is irritant. It may cause inflammation to the skin or other mucous membranes.
Physical properties about 1H-Indole-3-thiol are: (1)ACD/LogP: 2.44; (2)ACD/LogD (pH 5.5): 2.44; (3)ACD/LogD (pH 7.4): 2.28; (4)ACD/BCF (pH 5.5): 42.16; (5)ACD/BCF (pH 7.4): 28.92; (6)ACD/KOC (pH 5.5): 505.81; (7)ACD/KOC (pH 7.4): 346.99; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 30.23 Å2; (12)Index of Refraction: 1.751; (13)Molar Refractivity: 46.7 cm3; (14)Molar Volume: 114.4 cm3; (15)Polarizability: 18.51x10-24cm3; (16)Surface Tension: 60.4 dyne/cm; (17)Density: 1.303 g/cm3; (18)Flash Point: 151.3 °C; (19)Enthalpy of Vaporization: 54.62 kJ/mol; (20)Boiling Point: 326.6 °C at 760 mmHg; (21)Vapour Pressure: 0.000406 mmHg at 25 °C.
Uses of 1H-Indole-3-thiol: it can be used to produce 2-(1H-indol-3-ylsulfanyl)-1-methyl-ethylamine with 2-methyl-aziridine. This reaction will need solvent of methanol. The reaction time is 40 mins with ambient temperature. The yield is about 69%.
You can still convert the following datas into molecular structure:
(1)SMILES: Sc2c1ccccc1nc2
(2)InChI: InChI=1/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(3)InChIKey: LYFRUBQVZGVXPR-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C8H7NS/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(5)Std. InChIKey: LYFRUBQVZGVXPR-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 150mg/kg (150mg/kg) | Pharmaceutical Chemistry Journal Vol. 19, Pg. 578, 1985. |