1-[4-(oxiran-2-ylmethoxy)phenyl]propan-1-one

• ChemBase ID: 234767
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: O1C(C1)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C12H14O3/c1-2-12(13)9-3-5-10(6-4-9)14-7-11-8-15-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: SBINQSTVVUJXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(oxiran-2-ylmethoxy)phenyl]propan-1-one
• IUPAC Traditional name: 1-[4-(oxiran-2-ylmethoxy)phenyl]propan-1-one
• Synonyms: 1-[4-(oxiran-2-ylmethoxy)phenyl]propan-1-one

Database IDs

• MDL Number: MFCD05718853
• PubChem SID: 164290677
• PubChem CID: 251827

CALCULATED PROPERTIES

• Acid pKa: 16.859959
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9150245
• LogD (pH = 7.4): 1.9150245
• Log P: 1.9150245
• Molar Refractivity: 56.2956 cm^3
• Polarizability: 22.07005 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%