ethyl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 292881
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(c1ccc2OCOc2c1)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H10O4/c1-2-12-10(11)7-3-4-8-9(5-7)14-6-13-8/h3-5H,2,6H2,1H3
• InChIKey: JGHXNKLHSHDHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: ethyl 2H-1,3-benzodioxole-5-carboxylate
• Synonyms: Ethyl benzo[d][1,3]dioxole-5-carboxylate

Database IDs

• CAS Number: 6951-08-2
• PubChem SID: 180678412
• PubChem CID: 81391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9567642
• LogD (pH = 7.4): 1.9567642
• Log P: 1.9567642
• Molar Refractivity: 48.5988 cm^3
• Polarizability: 19.097902 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%