1-[3-(oxiran-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 234776
• Molecular Formular: C11H12O3
• Molecular Mass: 192.21118
• Monoisotopic Mass: 192.07864424
• SMILES: O1C(C1)COc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)OCC1CO1
• InChI: InChI=1S/C11H12O3/c1-8(12)9-3-2-4-10(5-9)13-6-11-7-14-11/h2-5,11H,6-7H2,1H3
• InChIKey: KGRFDQPMJNJEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(oxiran-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(oxiran-2-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[3-(oxiran-2-ylmethoxy)phenyl]ethanone

Database IDs

• CAS Number: 42865-03-2
• MDL Number: MFCD06655047
• PubChem SID: 164290686
• PubChem CID: 3720668

CALCULATED PROPERTIES

• Acid pKa: 15.952453
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2144887
• LogD (pH = 7.4): 1.2144887
• Log P: 1.2144887
• Molar Refractivity: 51.6687 cm^3
• Polarizability: 20.232925 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.368

Product Information

• Purity: 95%