(3-phenyloxetan-3-yl)methyl 2-methylprop-2-enoate

• ChemBase ID: 172801
• Molecular Formular: C14H16O3
• Molecular Mass: 232.27504
• Monoisotopic Mass: 232.10994437
• SMILES: O1CC(C1)(c1ccccc1)COC(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)OCC1(COC1)c1ccccc1
• InChI: InChI=1S/C14H16O3/c1-11(2)13(15)17-10-14(8-16-9-14)12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3
• InChIKey: LPGBCTHZLFURRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyloxetan-3-yl)methyl 2-methylprop-2-enoate
• IUPAC Traditional name: (3-phenyloxetan-3-yl)methyl 2-methylprop-2-enoate
• Synonyms: 2-Methylacrylic Acid 3-Phenyloxetan-3-yl Ester; 2-Methyl-2-propenoic Acid (3-Phenyl-3-oxetanyl)methyl Ester; 3-Methacryloyloxymethyl-3-phenyloxetane (stabilized with 4-hydroxyanisole)

Database IDs

• CAS Number: 1076198-41-8
• PubChem SID: 164228711
• PubChem CID: 29982945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6639943
• LogD (pH = 7.4): 2.6639943
• Log P: 2.6639943
• Molar Refractivity: 64.6942 cm^3
• Polarizability: 25.542822 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M258780

Used as intermediate for herbicides and fungicides.