ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate

• ChemBase ID: 250376
• Molecular Formular: C12H12O5
• Molecular Mass: 236.22068
• Monoisotopic Mass: 236.06847348
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C12H12O5/c1-2-15-12(14)11(13)8-3-4-9-10(7-8)17-6-5-16-9/h3-4,7H,2,5-6H2,1H3
• InChIKey: ZHCREKCZMKTIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
• IUPAC Traditional name: ethyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoacetate
• Synonyms: ethyl 2,3-dihydro-1,4-benzodioxin-6-yl(oxo)acetate

Database IDs

• MDL Number: MFCD06201701
• PubChem SID: 164306286
• PubChem CID: 2758841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7396554
• LogD (pH = 7.4): 1.7396554
• Log P: 1.7396554
• Molar Refractivity: 58.7308 cm^3
• Polarizability: 22.886227 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 2.154

Product Information

• Purity: 95%