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| CAS No.: | 17514-63-5 |
|---|---|
| Name: | 5-FLUORO-3-METHYLBENZO[B]THIOPHENE |
| Molecular Structure: | |
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| Formula: | C9H7FS |
| Molecular Weight: | 166.22 |
| Synonyms: | 5-Fluoro-3-methylbenzo[b]thiophene;5-Fluoro-3-methylbenzothiophene;Benzo[b]thiophene, 5-fluoro-3-methyl-; |
| Density: | 1.245 g/cm3 |
| Boiling Point: | 247.17 °C at 760 mmHg |
| Flash Point: | 103.285 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 28.24000 |
| LogP: | 3.34880 |
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Specification
The Benzo[b]thiophene,5-fluoro-3-methyl-, with the CAS registry number 17514-63-5, has the systematic name of 5-fluoro-3-methyl-1-benzothiophene. It belongs to the product categories of Thiophene & Benzothiophene. It is a kind of stench chemical, and the molecular formula of the chemical is C9H7FS.
The characteristics of Benzo[b]thiophene,5-fluoro-3-methyl- are as followings: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.418; (4)ACD/LogD (pH 7.4): 3.418; (5)ACD/BCF (pH 5.5): 232.982; (6)ACD/BCF (pH 7.4): 232.982; (7)ACD/KOC (pH 5.5): 1722.405; (8)ACD/KOC (pH 7.4): 1722.405; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 28.24 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 47.298 cm3; (15)Molar Volume: 133.514 cm3; (16)Polarizability: 18.751×10-24cm3; (17)Surface Tension: 41.58 dyne/cm; (18)Density: 1.245 g/cm3; (19)Flash Point: 103.285 °C; (20)Enthalpy of Vaporization: 46.471 kJ/mol; (21)Boiling Point: 247.17 °C at 760 mmHg; (22)Vapour Pressure: 0.041 mmHg at 25°C.
Uses of Benzo[b]thiophene,5-fluoro-3-methyl-: It can react with acetyl chloride to produce 1-(5-fluoro-3-methyl-benzo[b]thiophen-2-yl)-ethanone. This reaction will need reagent AlCl3, and the menstruum CS2. The reaction time is 2 hours with temperature of 20°C, and the yield is about 59%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1csc2c1cc(cc2)F
(2)InChI: InChI=1/C9H7FS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
(3)InChIKey: ARYSXQXKEJNADL-UHFFFAOYAQ