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

• ChemBase ID: 140204
• Molecular Formular: C9H12O2S
• Molecular Mass: 184.25538
• Monoisotopic Mass: 184.05580062
• SMILES: CC1(COc2cscc2OC1)C
• Canonical SMILES: CC1(C)COc2c(OC1)csc2
• InChI: InChI=1S/C9H12O2S/c1-9(2)5-10-7-3-12-4-8(7)11-6-9/h3-4H,5-6H2,1-2H3
• InChIKey: PUEUIEYRIVFGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
• IUPAC Traditional name: 3,3-dimethyl-2H,4H-thieno[3,4-b][1,4]dioxepine
• Synonyms: 3,4-Dihydro-3,3-dimethyl-2H-thieno[3,4-b-1,4]dioxepin; EDOT analog; 3,4-(2,2-Dimethylpropylenedioxy)thiophene; 3,4-二氢-3,3-二甲基-2H-噻吩并[3,4-b-1,4]二氧杂环庚; EDOT 类似物; 3,4-(2,2-二甲基丙烯二氧基)噻吩

Database IDs

• CAS Number: 255901-50-9
• MDL Number: MFCD08705268
• PubChem SID: 24884480; 162234448
• PubChem CID: 9834140

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2984552
• LogD (pH = 7.4): 2.2984552
• Log P: 2.2984552
• Molar Refractivity: 47.7459 cm^3
• Polarizability: 18.819101 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C
• Flash Point: 208.4 °F; 98 °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): C9H12O2S

DETAILS

Sigma Aldrich - 660523

Packaging
500 mg in glass bottle