2-(thiophen-3-yl)thiophene

• ChemBase ID: 153015
• Molecular Formular: C8H6S2
• Molecular Mass: 166.26324
• Monoisotopic Mass: 165.99109219
• SMILES: c1cc(sc1)c1ccsc1
• Canonical SMILES: s1ccc(c1)c1cccs1
• InChI: InChI=1S/C8H6S2/c1-2-8(10-4-1)7-3-5-9-6-7/h1-6H
• InChIKey: ILQGHVXNYGLZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)thiophene
• IUPAC Traditional name: 2-(thiophen-3-yl)thiophene
• Synonyms: 2,3′-Bithiophene; 2,3′-联噻吩

Database IDs

• CAS Number: 2404-89-9
• MDL Number: MFCD04039963
• PubChem SID: 24880896; 162247155
• PubChem CID: 137586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1780612
• LogD (pH = 7.4): 3.1780612
• Log P: 3.1780612
• Molar Refractivity: 45.1899 cm^3
• Polarizability: 18.591875 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H6S2

DETAILS

Sigma Aldrich - 577812

Packaging
1 g in glass bottle