6-Bromo-4-chlorothieno[2,3-d]pyrimidine (56844-12-3)

The 6-Bromo-4-chlorothieno[2,3-d]pyrimidine, with the CAS registry number 56844-12-3, is also called Thieno[2,3-d]pyrimidine, 6-bromo-4-chloro-. It belongs to the product category of Chiral Chemicals. And the molecular formula of the chemical is C₆H₂BrClN₂S.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.86; (4)ACD/LogD (pH 7.4): 2.86; (5)ACD/BCF (pH 5.5): 88.59; (6)ACD/BCF (pH 7.4): 88.59; (7)ACD/KOC (pH 5.5): 862.09; (8)ACD/KOC (pH 7.4): 862.09; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 54.02 Å²; (13)Index of Refraction: 1.735; (14)Molar Refractivity: 51.24 cm³; (15)Molar Volume: 127.6 cm³; (16)Polarizability: 20.31×10^-24cm³; (17)Surface Tension: 69.8 dyne/cm; (18)Density: 1.955 g/cm³; (19)Flash Point: 162.7 °C; (20)Enthalpy of Vaporization: 56.62 kJ/mol; (21)Boiling Point: 345.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000123 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc2ncnc1sc(Br)cc12
(2)InChI: InChI=1/C6H2BrClN2S/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H
(3)InChIKey: CMIXHHOZGMSYKN-UHFFFAOYAO