1,3-Benzenediol,4-bromo- (6626-15-9)

The IUPAC name of 4-Bromoresorcinol is 4-bromobenzene-1,3-diol. With the CAS registry number 6626-15-9, it is also named as 1,3-benzenediol, 4-bromo-; 1-Bromo-2,4-dihydroxybenzene. The product's categories are benzene series, aromatic phenols, organic building blocks, oxygen compounds and polyols. It is pink crystalline powder.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 18.97; (6)ACD/BCF (pH 7.4): 16.25; (7)ACD/KOC (pH 5.5): 285.85; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.657; (12)Molar Refractivity: 37.7 cm³; (13)Molar Volume: 102.4 cm³; (14)Polarizability: 14.94×10^-24 cm³; (15)Surface Tension: 62.2 dyne/cm; (16)Enthalpy of Vaporization: 56.46 kJ/mol; (17)Vapour Pressure: 0.000545 mmHg at 25°C; (18)Tautomer Count: 9; (19)Exact Mass: 187.947292; (20)MonoIsotopic Mass: 187.947292; (21)Topological Polar Surface Area: 40.5; (22)Heavy Atom Count: 9.

Preparation of 4-Bromoresorcinol: It can be obtained by benzene-1,3-diol with NaBr, DMD and aq. H₂SO4 in the solvent acetone at 20 °C. The reaction time is 1 min. The yield is 95%.

Uses of 4-Bromoresorcinol: It is commonly used as an organic reagent and pharmaceutical intermediate. For example: It reacts with toluene-4-sulfonyl chloride to get 2,4-bis(tosyloxy)bromobenzene. This reaction needs reagent K₂CO₃ and solvent acetone by heating. The reaction time is 1 hours. The yield is 89%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: Brc1ccc(O)cc1O;
2. InChI: InChI=1/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H.