2-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane

• ChemBase ID: 146620
• Molecular Formular: C28H28O6
• Molecular Mass: 460.51832
• Monoisotopic Mass: 460.18858862
• SMILES: c1cc(ccc1C(c1ccc(cc1)OCC1CO1)c1ccc(cc1)OCC1CO1)OCC1CO1
• Canonical SMILES: O1CC1COc1ccc(cc1)C(c1ccc(cc1)OCC1OC1)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C28H28O6/c1-7-22(29-13-25-16-32-25)8-2-19(1)28(20-3-9-23(10-4-20)30-14-26-17-33-26)21-5-11-24(12-6-21)31-15-27-18-34-27/h1-12,25-28H,13-18H2
• InChIKey: IGZBSJAMZHNHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane
• IUPAC Traditional name: 2-(4-{bis[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane
• Synonyms: Triphenylolmethane triglycidyl ether; Tris(4-hydroxyphenyl)methane triglycidyl ether; 2,2',2''-[次甲基-三(亚苯氧基亚甲基)]三(环氧乙烷); 三(4-羟基苯基)甲烷三缩水甘油基醚

Database IDs

• CAS Number: 66072-38-6
• MDL Number: MFCD00192547
• PubChem SID: 24865855; 162240814
• PubChem CID: 4320947

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5366488
• LogD (pH = 7.4): 4.5366488
• Log P: 4.5366488
• Molar Refractivity: 126.0625 cm^3
• Polarizability: 49.764683 Å^3
• Polar Surface Area: 65.28 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50 °C(lit.)

Safety Information

• German water hazard class: 2

Product Information

• Empirical Formula (Hill Notation): C28H28O6

DETAILS

Sigma Aldrich - 413305

Packaging
50 g in poly bottle