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841222-62-6

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Basic Information
CAS No.: 841222-62-6
Name: 4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 841222-62-6 (4-METHYL-4H-THIENO[3,2-B]PYRROLE-5-CARBOXYLIC ACID)
Formula: C8H7NO2S
Molecular Weight: 181.215
Synonyms: 4-Methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid;
Density: 1.47 g/cm3
Melting Point: 154 °C
Boiling Point: 398.9 °C at 760 mmHg
Flash Point: 195 °C
Hazard Symbols: IrritantXi
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 70.47000
LogP: 1.93800
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Specification

The 4H-Thieno[3,2-b]pyrrole-5-carboxylicacid, 4-methyl- has the CAS registry number 841222-62-6. This chemical's molecular formula is C8H7NO2S and molecular weight is 181.21. What's more, its systematic name is 4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxylic acid.

Physical properties of 4H-Thieno[3,2-b]pyrrole-5-carboxylicacid, 4-methyl- are: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/BCF (pH 5.5): 3.62; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 34.08; (7)ACD/KOC (pH 7.4): 1.1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 59.47 Å2; (12)Index of Refraction: 1.699; (13)Molar Refractivity: 47.59 cm3; (14)Molar Volume: 123.2 cm3; (15)Polarizability: 18.86×10-24cm3; (16)Surface Tension: 58.6 dyne/cm; (17)Density: 1.47 g/cm3; (18)Flash Point: 195 °C; (19)Enthalpy of Vaporization: 68.5 kJ/mol; (20)Boiling Point: 398.9 °C at 760 mmHg; (21)Vapour Pressure: 4.45E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2cc1sccc1n2C
(2)InChI: InChI=1S/C8H7NO2S/c1-9-5-2-3-12-7(5)4-6(9)8(10)11/h2-4H,1H3,(H,10,11)
(3)InChIKey: TZHAUWSWUZWKLK-UHFFFAOYSA-N