pyren-1-ylmethyl 2-methylprop-2-enoate

• ChemBase ID: 177139
• Molecular Formular: C21H16O2
• Molecular Mass: 300.35054
• Monoisotopic Mass: 300.11502975
• SMILES: c12ccc3c4c1c(ccc4ccc3)ccc2COC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C21H16O2/c1-13(2)21(22)23-12-17-9-8-16-7-6-14-4-3-5-15-10-11-18(17)20(16)19(14)15/h3-11H,1,12H2,2H3
• InChIKey: BUQDPCFXOBQDLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyren-1-ylmethyl 2-methylprop-2-enoate
• IUPAC Traditional name: pyren-1-ylmethyl 2-methylprop-2-enoate
• Synonyms: PyMMA; 1-Pyrenylmethyl Methacrylate; 3-(Methacryloyloxymethyl)pyrene; PolyFluor 394; 2-Methyl-2-propenoic Acid 1-Pyrenylmethyl Ester; (1-Pyrene)methyl Methacrylate

Database IDs

• CAS Number: 86112-79-0
• PubChem SID: 164233049
• PubChem CID: 3733478

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.34288
• LogD (pH = 7.4): 5.34288
• Log P: 5.34288
• Molar Refractivity: 91.6948 cm^3
• Polarizability: 39.434696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Ethyl Acetate
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 101-103°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - P989500

A fluorescent labelled monomer.