2,5-bis(thiophen-3-yl)thiophene

• ChemBase ID: 130620
• Molecular Formular: C12H8S3
• Molecular Mass: 248.38692
• Monoisotopic Mass: 247.97881326
• SMILES: c1cc(sc1c1ccsc1)c1ccsc1
• Canonical SMILES: c1scc(c1)c1ccc(s1)c1cscc1
• InChI: InChI=1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H
• InChIKey: OQKJYJOKTGKIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(thiophen-3-yl)thiophene
• IUPAC Traditional name: 2,5-bis(thiophen-3-yl)thiophene
• Synonyms: 3,2′:5′,3″-Terthiophene; 3,2′:5′,3″-三噻吩

Database IDs

• CAS Number: 81294-16-8
• MDL Number: MFCD01927451
• PubChem SID: 24883825; 162224898
• PubChem CID: 157751

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6024346
• LogD (pH = 7.4): 4.6024346
• Log P: 4.6024346
• Molar Refractivity: 67.216 cm^3
• Polarizability: 28.220575 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-181 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%

DETAILS

Sigma Aldrich - 651389

包装
1 g in glass bottle