-
Name
6-METHOXY-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID
- EINECS
- CAS No. 102539-79-7
- Article Data8
- CAS DataBase
- Density 1.392 g/cm3
- Solubility
- Melting Point 248.5-249 °C(Solv: acetone (67-64-1); benzene (71-43-2))
- Formula C10H8O3S
- Boiling Point 410 °C at 760 mmHg
- Molecular Weight 208.238
- Flash Point 201.8 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 6-Methoxybenzo[b]thiophene-2-carboxylicacid;6-Methoxybenzothiophene-2-carboxylic acid;
- PSA 74.77000
- LogP 2.60810
Benzo[beta]thiophene-2-carboxylicacid, 6-methoxy- Specification
The systematic name of Benzo[beta]thiophene-2-carboxylicacid, 6-methoxy- is 6-methoxy-1-benzothiophene-2-carboxylic acid. With the CAS registry number 102539-79-7, it is also named as 6-Methoxybenzo[beta]thiophene-2-carboxylic acid. In addition, its molecular formula is C10H8O3S and its molecular weight is 208.23.
The other characteristics of Benzo[beta]thiophene-2-carboxylicacid, 6-methoxy- can be summarized as: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 6.75; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 39.35; (8)ACD/KOC (pH 7.4): 2.7; (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: 56.08 cm3; (15)Molar Volume: 149.5 cm3; (16)Polarizability: 22.23×10-24cm3; (17)Surface Tension: 58.1 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 201.8 °C; (20)Enthalpy of Vaporization: 69.83 kJ/mol; (21)Boiling Point: 410 °C at 760 mmHg; (22)Vapour Pressure: 1.86E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: OC(=O)c1cc2ccc(cc2s1)OC
(2)InChI: InChI=1/C10H8O3S/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5H,1H3,(H,11,12)
(3)InChIKey: XTXMOIBADXDEKF-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H8O3S/c1-13-7-3-2-6-4-9(10(11)12)14-8(6)5-7/h2-5H,1H3,(H,11,12)
(5)Std. InChIKey: XTXMOIBADXDEKF-UHFFFAOYSA-N
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