1,4-diethenylbenzene; 3-phenylpropanoic acid; ethenylbenzene

• ChemBase ID: 149795
• Molecular Formular: C27H28O2
• Molecular Mass: 384.51002
• Monoisotopic Mass: 384.20893014
• SMILES: C=Cc1ccccc1.C=Cc1ccc(cc1)C=C.c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccccc1.C=Cc1ccccc1.C=Cc1ccc(cc1)C=C
• InChI: InChI=1S/C10H10.C9H10O2.C8H8/c1-3-9-5-7-10(4-2)8-6-9;10-9(11)7-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8/h3-8H,1-2H2;1-5H,6-7H2,(H,10,11);2-7H,1H2
• InChIKey: AWWLEBBAQLFDFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethenylbenzene; 3-phenylpropanoic acid; ethenylbenzene
• IUPAC Traditional name: 3-phenylpropionic acid; divinylbenzene; styrene
• Synonyms: Carboxylated polystyrene; Carboxyethylpolystryrene; 羧化聚苯乙烯; 羧基乙基聚苯乙烯

Database IDs

• MDL Number: MFCD02686986
• PubChem SID: 24878347; 162243957
• PubChem CID: 16217020

CALCULATED PROPERTIES

• Acid pKa: 4.728925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2172801
• LogD (pH = 7.4): -0.56008494
• Log P: 2.0555627
• Molar Refractivity: 41.9666 cm^3
• Polarizability: 16.359596 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

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: 0.8-1.5 mmol/g loading
• Crosslinking: 1 % cross-linked

DETAILS

Sigma Aldrich - 538620

Packaging
1, 5 g in glass bottle