2-[2-(prop-2-en-1-yl)phenoxymethyl]oxirane

• ChemBase ID: 120503
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O1C(C1)COc1c(CC=C)cccc1
• Canonical SMILES: C=CCc1ccccc1OCC1CO1
• InChI: InChI=1S/C12H14O2/c1-2-5-10-6-3-4-7-12(10)14-9-11-8-13-11/h2-4,6-7,11H,1,5,8-9H2
• InChIKey: XENMLDGAMXHYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(prop-2-en-1-yl)phenoxymethyl]oxirane
• IUPAC Traditional name: 2-[2-(prop-2-en-1-yl)phenoxymethyl]oxirane
• Synonyms: 2-((2-allylphenoxy)methyl)oxirane; 2-[(2-allylphenoxy)methyl]oxirane

Database IDs

• MDL Number: MFCD00127764
• PubChem SID: 162214856
• PubChem CID: 98437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7554119
• LogD (pH = 7.4): 2.7554119
• Log P: 2.7554119
• Molar Refractivity: 55.5532 cm^3
• Polarizability: 21.776333 Å^3
• Polar Surface Area: 21.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%