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| CAS No.: | 476199-14-1 |
|---|---|
| Name: | 4-Methoxy-benzo[b]thiophene-2-carboxylic acid |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C10H8O3S |
| Molecular Weight: | 208.23 |
| Synonyms: | 4-methoxybenzo[b]thiophene-2-carboxylic acid; |
| EINECS: | 200-589-5 |
| Density: | 1.392 g/cm3 |
| Boiling Point: | 410 °C at 760 mmHg |
| Flash Point: | 201.761 °C |
| PSA: | 74.77000 |
| LogP: | 2.60810 |
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Specification
This chemical has the systematic name 4-Methoxy-benzo[b]thiophene-2-carboxylic acid, and it is also known as Benzo[b]thiophene-2-carboxylic acid, 4-methoxy-. Its molecular formula is C10H8O3S and its molecular weight is 208.23. Additionally, its CAS registry number is 476199-14-1.
Other characteristics of the 4-Methoxy-benzo[b]thiophene-2-carboxylic acid can be summarised as followings: (1)ACD/LogP: 2.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 7; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41; (8)ACD/KOC (pH 7.4): 3; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 74.77 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 56.088 cm3; (15)Molar Volume: 149.561 cm3; (16)Polarizability: 22.235×10-24cm3; (17)Surface Tension: 58.183 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 201.761 °C Enthalpy of Vaporization: 69.83 kJ/mol; (20)Boiling Point: 410 °C at 760 mmHg Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)c1cc2c(cccc2s1)OC
2.InChI: InChI=1/C10H8O3S/c1-13-7-3-2-4-8-6(7)5-9(14-8)10(11)12/h2-5H,1H3,(H,11,12)
3.InChIKey: HTOLZPMMZRKTCP-UHFFFAOYAK