BENZO[B]THIOPHENE-3-ACETIC ACID

The Benzo[b]thiophene-3-aceticacid, with the CAS registry number 1131-09-5, is also known as 3-Benzo(b)thienylacetic acid. Its EINECS registry number is 214-461-2. This chemical's molecular formula is C₁₀H₈O₂S and molecular weight is 192.2343. What's more, its systematic name is called 1-Benzothiophen-3-ylacetic acid. Its Classification Code is Drug/Therapeutic Agent.

Physical properties about this chemical are: (1)ACD/LogP: 3.67; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 0.6; (5)ACD/BCF (pH 5.5): 18.38; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 120.02; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 53.59 cm³; (15)Molar Volume: 140.4 cm³; (16)Polarizability: 21.24×10^-24 cm³; (17)Surface Tension: 61 dyne/cm; (18)Density: 1.368 g/cm³; (19)Flash Point: 182.9 °C; (20)Enthalpy of Vaporization: 66.11 kJ/mol; (21)Boiling Point: 378.7 °C at 760 mmHg; (22)Vapour Pressure: 2.07E-06 mmHg at 25 °C; (23)Melting Point: 82 °C.

Uses of Benzo[b]thiophene-3-aceticacid: it is used to produce other chemicals. For example, it is used to produce 2-Benzo[b]thiophen-3-yl-3-phenyl-acrylic acid.

The reaction needs reagents Ac₂O, Et₃N and other condition of heating for 4 hours. The yield is 56 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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) SMILES: O=C(O)Cc1c2ccccc2sc1
(2) InChI: InChI=1/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
(3) InChIKey: VFZQJKXVHYZXMM-UHFFFAOYAA

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	400mg/kg (400mg/kg)		Journal of the Chemical Society, Section C: Organic. Vol. (12), Pg. 1612, 1969.
mouse	LD50	oral	1500mg/kg (1500mg/kg)		Journal of Medicinal Chemistry. Vol. 8, Pg. 598, 1965.