Ethanone,1-[3-(acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]- (3030-06-6)

The 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate with the CAS number 3030-06-6 is also called Ethanone,1-[3-(acetyloxy)-5-bromo-4-chloro-1H-indol-1-yl]-. The systematic name is (1-acetyl-5-bromo-4-chloroindol-3-yl) acetate. Its molecular formula is C₁₂H₉BrClNO₃. The EINECS registry number is 221-200-6. This chemical belongs to the following product categories: (1)Substrates; (2)Heterocyclic Compounds; (3)Fluorescent Labels and Indicators; (4)Fluorescent Labels & Indicators; (5)Indole Derivatives.

The properties of the 1-Acetyl-5-bromo-4-chloro-1H-indol-3-yl acetate are: (1)ACD/LogP: 2.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 78.52; (6)ACD/BCF (pH 7.4): 78.52; (7)ACD/KOC (pH 5.5): 790.74; (8)ACD/KOC (pH 7.4): 790.74; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.3 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 71.58 cm³; (15)Molar Volume: 200.7 cm³; (16)Polarizability: 28.37×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 68.48 kJ/mol; (19)Vapour Pressure: 1.4×10^-7 mmHg at 25°C.

Uses: This chemical can prepare 1-acetyl-5-bromo-4-chloro-indol-3-ol. This reaction needs reagent ethanol, water and sodium sulfite.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2c(c1Cl)c(OC(=O)C)cn2C(=O)C
(2)InChI: InChI=1/C12H9BrClNO3/c1-6(16)15-5-10(18-7(2)17)11-9(15)4-3-8(13)12(11)14/h3-5H,1-2H3
(3)InChIKey: DSHQTSIXXYZXGR-UHFFFAOYAX