5-Bromo-3-hydroxy (1H)indazole

The 5-Bromo-3-hydroxy (1H)indazole with CAS registry number of 7364-27-4 is also called 5-Bromo-3-hydroxyindazole. The IUPAC name is 5-bromo-1H-indazol-3-ol. In addition, the formula is C₇H₅BrN₂O and the molecular weight is 213.0314.

Physical properties about this chemical are: (1)ACD/LogP: 2.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 243; (8)ACD/KOC (pH 7.4): 225; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 48.91 Å²; (13)Index of Refraction: 1.784; (14)Molar Refractivity: 46.192 cm³; (15)Molar Volume: 109.71 cm³; (16)Polarizability: 18.312 ×10^-24cm³; (17)Surface Tension: 82.225 dyne/cm; (18)Density: 1.942 g/cm³; (19)Flash Point: 209.098 °C; (20)Enthalpy of Vaporization: 70.245 kJ/mol; (21)Boiling Point: 422.132 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of 5-Bromo-3-hydroxy (1H)indazole: it can be prepared by 1,2-dihydro-indazol-3-one. The other product is 5,7-dibromo-3-hydroxyindazole. The reaction needs reagent Br₂ and solvent acetic acid. The reaction time is 1 hour and the yield is about 32% by heating.

Uses of 5-Bromo-3-hydroxy (1H)indazole: it can react with acetic acid anhydride to get acetic acid 1-acetyl-5-bromo-1H-indazol-3-yl ester. The reaction is a kind of acetylation and needs reagent ethanol. The reaction time is 3 hours and the yield is about 96% by heating.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc2c(cc1)nnc2O
(2)InChI: InChI=1/C7H5BrN2O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,(H2,9,10,11)
(3)InChIKey: LHZCARQYJVMUOK-UHFFFAOYAJ