3-(thiophen-3-yl)thiophene

• ChemBase ID: 70487
• Molecular Formular: C8H6S2
• Molecular Mass: 166.26324
• Monoisotopic Mass: 165.99109219
• SMILES: c1c(ccs1)c1cscc1
• Canonical SMILES: c1scc(c1)c1cscc1
• InChI: InChI=1S/C8H6S2/c1-3-9-5-7(1)8-2-4-10-6-8/h1-6H
• InChIKey: IAAQEGBHNXAHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3172-56-3
• MDL Number: MFCD00041214
• PubChem SID: 162036203
• PubChem CID: 76638

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.181355
• LogD (pH = 7.4): 3.181355
• Log P: 3.181355
• Molar Refractivity: 45.4058 cm^3
• Polarizability: 18.582489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6S2