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CAS No.: | 70060-13-8 |
---|---|
Name: | 5-FLUORO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C9H5FO2S |
Molecular Weight: | 196.202 |
Synonyms: | 5-Fluorobenzothiophene-2-carboxylicacid;5-Fluoro-1-benzothiophene-2-carboxylic acid; |
Density: | 1.511 g/cm3 |
Melting Point: | 240-243 °C |
Boiling Point: | 379.4 °C at 760 mmHg |
Flash Point: | 183.2 °C |
Hazard Symbols: | Xi |
PSA: | 65.54000 |
LogP: | 2.73860 |
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The CAS register number of 5-Fluoro-1-benzothiophene-2-carboxylic acid is 70060-13-8. It also can be called as Benzo[b]thiophene-2-carboxylicacid, 5-fluoro- and the systematic name about this chemical is 5-fluoro-1-benzothiophene-2-carboxylic acid. The molecular formula about this chemical is C9H5FO2S and the molecular weight is 196.2.
Physical properties about 5-Fluoro-1-benzothiophene-2-carboxylic acid are: (1)ACD/LogP: 4.11; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 1.01; (4)ACD/BCF (pH 5.5): 5.58; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.25; (7)ACD/KOC (pH 7.4): 3.23; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 54.54Å2; (12)Index of Refraction: 1.686; (13)Molar Refractivity: 49.4 cm3; (14)Molar Volume: 129.7 cm3; (15)Polarizability: 19.58x10-24cm3; (16)Surface Tension: 61.5 dyne/cm; (17)Enthalpy of Vaporization: 66.18 kJ/mol; (18)Boiling Point: 379.4 °C at 760 mmHg; (19)Vapour Pressure: 1.98E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Fc2cc1c(sc(c1)C(=O)O)cc2
(2)InChI: InChI=1/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
(3)InChIKey: PLVPMOSTGNZKQQ-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)
(5)Std. InChIKey: PLVPMOSTGNZKQQ-UHFFFAOYSA-N