2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene

• ChemBase ID: 141095
• Molecular Formular: C28H34S4
• Molecular Mass: 498.82956
• Monoisotopic Mass: 498.15433509
• SMILES: CCCCCCc1ccsc1c1ccc(s1)c1ccc(s1)c1c(ccs1)CCCCCC
• Canonical SMILES: CCCCCCc1ccsc1c1ccc(s1)c1ccc(s1)c1sccc1CCCCCC
• InChI: InChI=1S/C28H34S4/c1-3-5-7-9-11-21-17-19-29-27(21)25-15-13-23(31-25)24-14-16-26(32-24)28-22(18-20-30-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
• InChIKey: MLDVGCCQHBDHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene
• IUPAC Traditional name: 2-(3-hexylthiophen-2-yl)-5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophene
• Synonyms: DH-4T; α,ω-Dihexylquaterthiophene; 5,5′-Bis(3-hexyl-2-thienyl)-2,2′-bithiophene; 3,3′′′-Dihexyl-2,2′:5′,2′′:5′′,2′′′-quaterthiophene; α,ω-二己基四噻吩; 5,5′-双(3-己基-2-噻吩基)-2,2′-联噻吩; 3,3′′′-二己基-2,2′:5′,2′′:5′′,2′′′-四噻吩

Database IDs

• CAS Number: 132814-91-6
• MDL Number: MFCD10567045
• PubChem SID: 162235330
• PubChem CID: 12141630

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.489455
• LogD (pH = 7.4): 11.489455
• Log P: 11.489455
• Molar Refractivity: 144.6868 cm^3
• Polarizability: 59.864323 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 25-29 °C
• Flash Point: >110 °C; >230 °F

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): C28H34S4

DETAILS

Sigma Aldrich - 694460

Application
Semiconducting oligomer (p-type), also used as monomer to prepare poly(3,3′′′-dialkyl-quaterthiophene) polymers (PQTs).1
Packaging
1 g in glass bottle