2H,3H,4H-thieno[3,4-b][1,4]dioxepine

• ChemBase ID: 141381
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1c2c(cs1)OCCCO2
• Canonical SMILES: C1COc2c(OC1)csc2
• InChI: InChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2
• InChIKey: WNOOCRQGKGWSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-thieno[3,4-b][1,4]dioxepine
• IUPAC Traditional name: 2H,3H,4H-thieno[3,4-b][1,4]dioxepine
• Synonyms: ProDOT; 3,4-Dihydro-2H-thieno[3,4-b][1,4]dioxepin; 3,4-Propylenedioxythiophene; 3,4-二氢-2H-噻吩并[3,4-b][1,4]二氧杂环庚; 3,4-亚丙基二氧噻吩

Database IDs

• CAS Number: 155861-77-1
• MDL Number: MFCD08276807
• PubChem SID: 24884477; 162235615
• PubChem CID: 10558853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3267801
• LogD (pH = 7.4): 1.3267801
• Log P: 1.3267801
• Molar Refractivity: 38.9866 cm^3
• Polarizability: 15.159198 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8O2S

DETAILS

Sigma Aldrich - 660485

Packaging
100, 500 mg in glass bottle