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395664-59-2

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Basic Information
CAS No.: 395664-59-2
Name: 2-Thiophenecarboxylic acid, 5-bromo-4-fluoro-, methyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 395664-59-2 (2-Thiophenecarboxylic acid, 5-bromo-4-fluoro-, methyl ester)
Formula: C6H4BrFO2S
Molecular Weight: 239.06
Synonyms: 5-Bromo-4-fluoro-2-thiophenecarboxylic acid methyl ester;
Density: 1.742 g/cm3
Boiling Point: 260 °C at 760 mmHg
Flash Point: 111.1 °C
PSA: 54.54000
LogP: 2.43630
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Specification

The Methyl 5-bromo-4-fluoro-2-thiophenecarboxylate, with the CAS registry number 395664-59-2, is also known as 5-Bromo-4-fluoro-2-thiophenecarboxylic acid methyl ester. This chemical's molecular formula is C6H4BrFO2S and molecular weight is 239.06. Its systematic name is called Methyl 5-bromo-4-fluorothiophene-2-carboxylate.

Physical properties of Methyl 5-bromo-4-fluoro-2-thiophenecarboxylate: (1)ACD/LogP: 2.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 69.43; (6)ACD/BCF (pH 7.4): 69.43; (7)ACD/KOC (pH 5.5): 724.08; (8)ACD/KOC (pH 7.4): 724.08; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.555; (13)Molar Refractivity: 44.09 cm3; (14)Molar Volume: 137.2 cm3; (15)Surface Tension: 43.7 dyne/cm; (16)Density: 1.742 g/cm3; (17)Flash Point: 111.1 °C; (18)Enthalpy of Vaporization: 49.77 kJ/mol; (19)Boiling Point: 260 °C at 760 mmHg; (20)Vapour Pressure: 0.0125 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)c1cc(c(s1)Br)F
(2)InChI: InChI=1/C6H4BrFO2S/c1-10-6(9)4-2-3(8)5(7)11-4/h2H,1H3
(3)InChIKey: KYNGYTAEUYSZEE-UHFFFAOYAK