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Name |
Benzo[b]thiophene-3-aceticacid |
EINECS | 214-461-2 |
CAS No. | 1131-09-5 | Density | 1.368 g/cm3 |
PSA | 65.54000 | LogP | 2.52840 |
Solubility | N/A | Melting Point |
82 °C |
Formula | C10H8O2S | Boiling Point | 378.7 °C at 760 mmHg |
Molecular Weight | 192.238 | Flash Point | 182.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 22-36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
3-Benzo(b)thienylacetic acid; |
Article Data | 13 |
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. |