2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole

• ChemBase ID: 142083
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: c1c2c(c[nH]1)OCCCO2
• Canonical SMILES: C1COc2c(OC1)c[nH]c2
• InChI: InChI=1S/C7H9NO2/c1-2-9-6-4-8-5-7(6)10-3-1/h4-5,8H,1-3H2
• InChIKey: AURPDCSZNCSKNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole
• IUPAC Traditional name: 2H,3H,4H,7H-[1,4]dioxepino[2,3-c]pyrrole
• Synonyms: ProDOP; 3,4-Propylenedioxypyrrole; 3,4-丙烯二氧吡咯

Database IDs

• CAS Number: 259737-86-5
• MDL Number: MFCD19218014
• PubChem SID: 162236314; 24883574
• PubChem CID: 16217853

CALCULATED PROPERTIES

• Acid pKa: 17.243803
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6262222
• LogD (pH = 7.4): 0.6262222
• Log P: 0.6262222
• Molar Refractivity: 36.6396 cm^3
• Polarizability: 14.201368 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 1.4 °F; -17 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2056
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-19-36/37
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2056 3/PG 2
• Supplemental Hazard Statements: May form explosive peroxides.

Product Information

• Concentration: 2 % (w/v) in THF
• Empirical Formula (Hill Notation): C7H9NO2

DETAILS

Sigma Aldrich - 648329

Application
Used for the in situ chemical polymerization of electrochromic Poly(3,4-propylenedioxypyrrole).
Packaging
2, 10 mL in glass bottle