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Basic Information
CAS No.: 86610-66-4
Name: 4,4',4''-TRIS(BENZOYLOXY)TRITYL BROMIDE
Article Data: 2
Molecular Structure:
Molecular Structure of 86610-66-4 (4,4',4''-TRIS(BENZOYLOXY)TRITYL BROMIDE)
Formula: C40H27BrO6
Molecular Weight: 683.555
Synonyms: 4,4,4-TRIS(BENZOYLOXY)TRITYL BROMIDE;TRIS[4-(PHENYLCARBONYLOXY)PHENYL]METHYL BROMIDE;4,4,4-TRIS(BENZOYLOXY)TRITYL BROMIDE 97+%;4,4,4-Tris(benzoyloxy)trityl Bromide [Hydroxyl Protecting Agent];4,4,4-(Bromomethylidyne)trisphenol tribenzoate;Tris(4-benzoyloxyphenyl)methyl bromide;4,4,4-(bromomethanetriyl)tris(benzene-4,1-diyl) tribenzoate;REF DUPL: 4,4,4-Tris(benzoyloxy)trityl Bromide
Density: 1.377 g/cm3
Melting Point: 187-189 °C (lit. )
Boiling Point: 761.8 °C at 760 mmHg
Flash Point: 414.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 78.90000
LogP: 9.03100
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Specification

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