ethyl 2-{4-[(2H3)oxiran-2-yl(2H2)methoxy]phenyl}acetate

• ChemBase ID: 175973
• Molecular Formular: C13H16O4
• Molecular Mass: 236.26374
• Monoisotopic Mass: 236.10485899
• SMILES: c1cc(ccc1CC(=O)OCC)OCC1CO1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C13H16O4/c1-2-15-13(14)7-10-3-5-11(6-4-10)16-8-12-9-17-12/h3-6,12H,2,7-9H2,1H3
• InChIKey: QZHLDJPUZBXUSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}acetate
• IUPAC Traditional name: ethyl 2-{4-[(^2H₃)oxiran-2-yl(^2H₂)methoxy]phenyl}acetate
• Synonyms: 4-(Oxiranylmethoxy-d5)benzeneacetic Acid Ethyl Ester; 4-(2-Oxiranylmethoxy-d5)benzeneacetic Acid Ethyl Ester

Database IDs

• CAS Number: 1189858-70-5
• PubChem SID: 164231883
• PubChem CID: 46782635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7972915
• LogD (pH = 7.4): 1.7972915
• Log P: 1.7972915
• Molar Refractivity: 62.0912 cm^3
• Polarizability: 24.638144 Å^3
• Polar Surface Area: 48.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate