1,4-diethenylbenzene ethenylbenzene [4-(benzyloxy)phenyl]methyl 2-cyanoacetate

• ChemBase ID: 149401
• Molecular Formular: C35H33NO3
• Molecular Mass: 515.64142
• Monoisotopic Mass: 515.24604392
• SMILES: C=Cc1ccccc1.C=Cc1ccc(cc1)C=C.c1ccc(cc1)COc1ccc(cc1)COC(=O)CC#N
• Canonical SMILES: C=Cc1ccccc1.C=Cc1ccc(cc1)C=C.N#CCC(=O)OCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H15NO3.C10H10.C8H8/c18-11-10-17(19)21-13-15-6-8-16(9-7-15)20-12-14-4-2-1-3-5-14;1-3-9-5-7-10(4-2)8-6-9;1-2-8-6-4-3-5-7-8/h1-9H,10,12-13H2;3-8H,1-2H2;2-7H,1H2
• InChIKey: OAJIKXNKCAPUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethenylbenzene ethenylbenzene [4-(benzyloxy)phenyl]methyl 2-cyanoacetate
• IUPAC Traditional name: divinylbenzene styrene [4-(benzyloxy)phenyl]methyl 2-cyanoacetate
• Synonyms: Cyanoacetic Wang resin ester; Cyanoacetic acid, polymer-bound; 氰乙酸王树脂酯; 聚合物键合型氰乙酸

Database IDs

• MDL Number: MFCD01866174
• PubChem SID: 24878225; 162243566
• PubChem CID: 16217000

CALCULATED PROPERTIES

• Acid pKa: 8.980697
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1638572
• LogD (pH = 7.4): 3.152754
• Log P: 3.1640005
• Molar Refractivity: 78.4246 cm^3
• Polarizability: 30.401642 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Particle Size: 100-200 mesh
• Extent of Labeling: 0.85-1.2 mmol/g loading
• Crosslinking: 1 % cross-linked

DETAILS

Sigma Aldrich - 537489

Packaging
5, 25 g in glass bottle