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| CAS No.: | 520-72-9 |
|---|---|
| Name: | 3-Hydroxybenzothiophene |
| Molecular Structure: | |
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| Formula: | C8H6OS |
| Molecular Weight: | 150.201 |
| Synonyms: | 3-Hydroxybenzothiophene;3-Hydroxythionaphthene;Benzo[b]thiophen-3-ol; |
| Density: | 1.347 g/cm3 |
| Boiling Point: | 301.6 °C at 760 mmHg |
| Flash Point: | 136.2 °C |
| PSA: | 48.47000 |
| LogP: | 2.60690 |
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Specification
The 3-Hydroxybenzothiophene, with the CAS registry number 520-72-9, is also known as Benzothiophen-3-ol. This chemical's molecular formula is C8H6OS and molecular weight is 150.20. Its IUPAC name is called 1-benzothiophen-3-ol.
Physical properties of 3-Hydroxybenzothiophene: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 346.02; (6)ACD/BCF (pH 7.4): 340.07; (7)ACD/KOC (pH 5.5): 2285.93; (8)ACD/KOC (pH 7.4): 2246.64; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.727; (13)Molar Refractivity: 44.36 cm3; (14)Molar Volume: 111.4 cm3; (15)Surface Tension: 59.2 dyne/cm; (16)Density: 1.347 g/cm3; (17)Flash Point: 136.2 °C; (18)Enthalpy of Vaporization: 56.34 kJ/mol; (19)Boiling Point: 301.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000585 mmHg at 25°C.
Uses of 3-Hydroxybenzothiophene: it can be used to produce 3-hydroxy-2-methoxalylbenzo[b]thiophene. This reaction will need reagent MeONa and solvent methanol with reaction time of 10 min. The yield is about 35%.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CS2)O
(2)InChI: InChI=1S/C8H6OS/c9-7-5-10-8-4-2-1-3-6(7)8/h1-5,9H
(3)InChIKey: XHQBIYCRFVVHFD-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#09426, |