1-(5-bromo-4-methylthiophen-2-yl)ethanone (859199-06-7)

The 2-Acetyl-5-bromo-4-methylthiophene, with CAS registry number 859199-06-7, belongs to the following product categories: (1)Medical Intermediates; (2)Drug Intermediates; (3)Aldehyde; (4)Building Blocks; (5)Thiophene; (6)Building Blocks; (7)Heterocyclic Building Blocks; (8)Piperidines. Its systematic name and its IUPAC name are the same, which is 1-(5-bromo-4-methylthiophen-2-yl)ethanone.

Physical properties about this chemical are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.234; (4)ACD/LogD (pH 7.4): 2.234; (5)ACD/BCF (pH 5.5): 29.385; (6)ACD/BCF (pH 7.4): 29.385; (7)ACD/KOC (pH 5.5): 391.29; (8)ACD/KOC (pH 7.4): 391.29; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.31 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 47.18 cm³; (15)Molar Volume: 142.903 cm³; (16)Polarizability: 18.704×10^-24cm³; (17)Surface Tension: 41.983 dyne/cm; (18)Enthalpy of Vaporization: 53.864 kJ/mol; (19)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(sc1Br)C(=O)C
(2)InChI: InChI=1/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
(3)InChIKey: KQZYEQHMHCHZKP-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3
(5)Std. InChIKey: KQZYEQHMHCHZKP-UHFFFAOYSA-N