ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

• ChemBase ID: 287698
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(c1ccc2OCCOc2c1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12O4/c1-2-13-11(12)8-3-4-9-10(7-8)15-6-5-14-9/h3-4,7H,2,5-6H2,1H3
• InChIKey: LIQWCKWRILLHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• IUPAC Traditional name: ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
• Synonyms: Ethyl 2,3-dihydrobenzo[b][1,4]dioxine-6-carboxylate

Database IDs

• CAS Number: 20825-87-0
• PubChem SID: 180673229
• PubChem CID: 16648286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8466632
• LogD (pH = 7.4): 1.8466632
• Log P: 1.8466632
• Molar Refractivity: 53.7893 cm^3
• Polarizability: 20.93048 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%