ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate

• ChemBase ID: 271118
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c12c(OCO1)ccc(/C=C/C(=O)OCC)c2
• Canonical SMILES: CCOC(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12O4/c1-2-14-12(13)6-4-9-3-5-10-11(7-9)16-8-15-10/h3-7H,2,8H2,1H3
• InChIKey: PTMOFMXIIKUMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate
• Synonyms: ethyl 3-(2H-1,3-benzodioxol-5-yl)prop-2-enoate

Database IDs

• MDL Number: MFCD01696332
• PubChem SID: 164327028
• PubChem CID: 5376274

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4953551
• LogD (pH = 7.4): 2.4953551
• Log P: 2.4953551
• Molar Refractivity: 58.3445 cm^3
• Polarizability: 22.610786 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%