ethyl 3-(oxiran-2-ylmethoxy)benzoate

• ChemBase ID: 251326
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: O1C(C1)COc1cc(C(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)c1cccc(c1)OCC1OC1
• InChI: InChI=1S/C12H14O4/c1-2-14-12(13)9-4-3-5-10(6-9)15-7-11-8-16-11/h3-6,11H,2,7-8H2,1H3
• InChIKey: GJIYIHFVFHIIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(oxiran-2-ylmethoxy)benzoate
• IUPAC Traditional name: ethyl 3-(oxiran-2-ylmethoxy)benzoate
• Synonyms: ethyl 3-(oxiran-2-ylmethoxy)benzoate

Database IDs

• MDL Number: MFCD10586464
• PubChem SID: 164307236
• PubChem CID: 19702027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.017126
• LogD (pH = 7.4): 2.017126
• Log P: 2.017126
• Molar Refractivity: 58.0398 cm^3
• Polarizability: 22.777739 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.381

Product Information

• Purity: 95%