4,4',4''-TRIS(BENZOYLOXY)TRITYL BROMIDE

The Phenol, 4, 4', 4''-(bromomethylidyne)tris-, tribenzoate (9CI), with the CAS registry number of 86610-66-4, is also known as 4, 4', 4''-Tris(benzoyloxy)trityl bromide and Tris[4-(phenylcarbonyloxy)phenyl]methyl bromide. It belongs to the product categories of Biochemistry; Nucleosides, Nucleotides & Related Reagents; Protecting Agents for Hydroxyl and Amino Groups; Protecting Agents, Phosphorylating Agents & Condensing Agents; Protection & Derivatization Reagents (for Synthesis); Synthetic Organic Chemistry. This chemical's molecular formula is C₄₀H₂₇BrO₆ and molecular weight is 683.54. What's more, its systematic name is called (Bromomethanetriyl)tribenzene-4, 1-diyl tribenzoate. In addition, it should be stored in dry, cool, airtight place or inert gases environment. Avoid contact with oxidant, alkali, moisture, otherwise it would decompose.

Physical properties about Phenol, 4, 4', 4''-(bromomethylidyne)tris-, tribenzoate (9CI) are: (1)ACD/LogP: 10.62; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.62; (4)ACD/LogD (pH 7.4): 10.62; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 78.9 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 182.2 cm³; (15)Molar Volume: 496.2 cm³; (16)Polarizability: 72.23×10^-24 cm³; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.377 g/cm³; (19)Flash Point: 414.5 °C; (20)Enthalpy of Vaporization: 110.95 kJ/mol; (21)Boiling Point: 761.8 °C at 760 mmHg; (22)Melting Point: 187-189 °C (lit.); (23)Vapour Pressure: 4.16E-23 mmHg at 25°C.

Preparation: this chemical is prepared from Tris-(4-benzoyloxy-phenyl)-methanol by heating 1 hour. The reaction needs reagent Acetyl bromide and solvent Benzene. The yield is about 95%.

Uses: it can react with 3', 5'-bis-O-(tert-butyldimethylsilyl)-2'-deoxyguanosine to give C₆₂H₆₇N₅O₁₀Si₂ at ambient temperature in 1 hour. The reaction needs reagent 2, 6-Lutidine and AgNO₃ and needs solvent Dimethylformamide. The yield is about 78%.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccc(cc1)C(Br)(c3ccc(OC(=O)c2ccccc2)cc3)c5ccc(OC(=O)c4ccccc4)cc5)c6ccccc6
(2) InChI: InChI=1/C40H27BrO6/c41-40(31-16-22-34(23-17-31)45-37(42)28-10-4-1-5-11-28,32-18-24-35(25-19-32)46-38(43)29-12-6-2-7-13-29)33-20-26-36(27-21-33)47-39(44)30-14-8-3-9-15-30/h1-27H
(3) InChIKey: PKXTVZCJOBWKIG-UHFFFAOYAW