4-{bis[4-(benzoyloxy)phenyl](bromo)methyl}phenyl benzoate

• ChemBase ID: 156512
• Molecular Formular: C40H27BrO6
• Molecular Mass: 683.54278
• Monoisotopic Mass: 682.09910058
• SMILES: c1ccc(cc1)C(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)c1ccccc1)(c1ccc(cc1)OC(=O)c1ccccc1)Br
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)c1ccccc1)(c1ccc(cc1)OC(=O)c1ccccc1)Br
• InChI: InChI=1S/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
• InChIKey: PKXTVZCJOBWKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(benzoyloxy)phenyl](bromo)methyl}phenyl benzoate
• IUPAC Traditional name: 4-{bis[4-(benzoyloxy)phenyl](bromo)methyl}phenyl benzoate
• Synonyms: 4,4′,4′′-Tris(benzoyloxy)trityl bromide; 4,4′,4′′-三(苄氧基苯基)甲基溴

Database IDs

• CAS Number: 86610-66-4
• MDL Number: MFCD00010302
• Beilstein Number: 4621772
• PubChem SID: 162250649
• PubChem CID: 3933738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.162771
• LogD (pH = 7.4): 11.162771
• Log P: 11.162771
• Molar Refractivity: 184.7547 cm^3
• Polarizability: 70.36325 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ~190 °C; 187-189 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: purum
• Linear Formula: (C6H5CO2C6H4)3CBr