1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 234778
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O1C(C1)COc1c(cc(C(=O)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OCC1CO1)C(=O)C
• InChI: InChI=1S/C12H14O4/c1-8(13)9-3-4-11(12(5-9)14-2)16-7-10-6-15-10/h3-5,10H,6-7H2,1-2H3
• InChIKey: SEIIAIINWYFXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[3-methoxy-4-(oxiran-2-ylmethoxy)phenyl]ethanone

Database IDs

• CAS Number: 69114-02-9
• MDL Number: MFCD07323199
• PubChem SID: 164290688
• PubChem CID: 3422186

CALCULATED PROPERTIES

• Acid pKa: 16.139336
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0568174
• LogD (pH = 7.4): 1.0568174
• Log P: 1.0568174
• Molar Refractivity: 58.1319 cm^3
• Polarizability: 22.770805 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%