thieno[3,2-b]thiophene

• ChemBase ID: 64741
• Molecular Formular: C6H4S2
• Molecular Mass: 140.22596
• Monoisotopic Mass: 139.97544213
• SMILES: s1ccc2c1ccs2
• Canonical SMILES: c1cc2c(s1)ccs2
• InChI: InChI=1S/C6H4S2/c1-3-7-6-2-4-8-5(1)6/h1-4H
• InChIKey: VJYJJHQEVLEOFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thieno[3,2-b]thiophene
• IUPAC Traditional name: thieno[3,2-b]thiophene
• Synonyms: 1,4-Thiophthene; Thieno[3,2-b]thiophene; Thieno[3,2-b]thiophene; 1,4-Dithiapentalene; [3,2-b]并二噻吩; 并二噻吩; 噻吩并[3,2-b]噻吩

Database IDs

• CAS Number: 251-41-2
• EC Number: 000-000-0
• MDL Number: MFCD00179479
• PubChem SID: 162030480
• PubChem CID: 136063

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7358186
• LogD (pH = 7.4): 2.7358186
• Log P: 2.7358186
• Molar Refractivity: 36.288 cm^3
• Polarizability: 15.1530485 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-58 °C; 53-58°C; 54-58°C
• Boiling Point: 71°C/1mm; 71°C/1mm
• Flash Point: 208.4 °F; 98 °C; 99°C

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H4S2

DETAILS

Sigma Aldrich - 702668

Packaging
1, 5 g in glass bottle