2-Thiophenecarboxylicacid, 4-bromo-, methyl ester (62224-16-2)

The Methyl 4-bromothiophene-2-carboxylate, with the CAS registry number 62224-16-2, is also called 2-thiophenecarboxylic acid, 4-bromo-, methyl ester. It belongs to the product category of API intermediates. And the molecular formula of the chemical is C₆H₅BrO₂S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.43; (5)ACD/BCF (pH 5.5): 41.53; (6)ACD/BCF (pH 7.4): 41.53; (7)ACD/KOC (pH 5.5): 501.2; (8)ACD/KOC (pH 7.4): 501.2; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 54.54 Å²; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 44.1 cm³; (15)Molar Volume: 132.9 cm³; (16)Polarizability: 17.48cheng510^-24cm³; (17)Surface Tension: 45.6 dyne/cm; (18)Density: 1.662 g/cm³; (19)Flash Point: 108.3 °C; (20)Enthalpy of Vaporization: 49.29 kJ/mol; (21)Boiling Point: 255.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0163 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC)c1cc(Br)cs1
(2)InChI: InChI=1/C6H5BrO2S/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3
(3)InChIKey: HPZXLAIWCQLSAR-UHFFFAOYAU