5,7-diethyl 6-benzyl-2H,3H,6H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate

• ChemBase ID: 135788
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: CCOC(=O)c1c2c(c(n1Cc1ccccc1)C(=O)OCC)OCCO2
• Canonical SMILES: CCOC(=O)c1c2OCCOc2c(n1Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H21NO6/c1-3-23-18(21)14-16-17(26-11-10-25-16)15(19(22)24-4-2)20(14)12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3
• InChIKey: DNSUDLABFAFLEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-diethyl 6-benzyl-2H,3H,6H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate
• IUPAC Traditional name: 5,7-diethyl 6-benzyl-2H,3H-[1,4]dioxino[2,3-c]pyrrole-5,7-dicarboxylate
• Synonyms: Diethyl 1-benzyl-3,4-ethylenedioxypyrrole-2,5-dicarboxylate; 1-苄基-3,4-乙基二氧吡咯-2,5-二羧酸二乙酯

Database IDs

• CAS Number: 557795-97-8
• MDL Number: MFCD05865283
• PubChem SID: 24882827; 162230060
• PubChem CID: 12990809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0749838
• LogD (pH = 7.4): 3.0749838
• Log P: 3.0749838
• Molar Refractivity: 94.5863 cm^3
• Polarizability: 36.293163 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-110 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C19H21NO6

DETAILS

Sigma Aldrich - 637084

Application
Starting monomer for a variety of etheylenedioxypyrrole (EDOP) conductive and electrooptical polymers.