4-Thiazolecarboxylicacid, 5-bromo-, ethyl ester (61830-23-7)

The Ethyl 5-bromothiazole-4-carboxylate, with the CAS registry number 61830-23-7, has the IUPAC name of ethyl 5-bromo-1,3-thiazole-4-carboxylate. And the molecular formula of the chemical is C₆H₆BrNO₂S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.052; (4)ACD/LogD (pH 7.4): 2.052; (5)ACD/BCF (pH 5.5): 21.355; (6)ACD/BCF (pH 7.4): 21.355; (7)ACD/KOC (pH 5.5): 311.366; (8)ACD/KOC (pH 7.4): 311.366; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 67.43 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 46.825 cm³; (15)Molar Volume: 142.721 cm³; (16)Polarizability: 18.563×10^-24cm³; (17)Surface Tension: 50.103 dyne/cm; (18)Density: 1.654 g/cm³; (19)Flash Point: 128.659 °C; (20)Enthalpy of Vaporization: 52.841 kJ/mol; (21)Boiling Point: 289.125 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)c1c(scn1)Br
(2)InChI: InChI=1/C6H6BrNO2S/c1-2-10-6(9)4-5(7)11-3-8-4/h3H,2H2,1H3
(3)InChIKey: QKZGUSXVOYLZTM-UHFFFAOYAV