2-iodo-5-(5-iodothiophen-2-yl)thiophene

• ChemBase ID: 144205
• Molecular Formular: C8H4I2S2
• Molecular Mass: 418.0563
• Monoisotopic Mass: 417.78438813
• SMILES: c1cc(sc1c1ccc(s1)I)I
• Canonical SMILES: Ic1ccc(s1)c1ccc(s1)I
• InChI: InChI=1S/C8H4I2S2/c9-7-3-1-5(11-7)6-2-4-8(10)12-6/h1-4H
• InChIKey: QUQPGKLCKMUWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(5-iodothiophen-2-yl)thiophene
• IUPAC Traditional name: 2-iodo-5-(5-iodothiophen-2-yl)thiophene
• Synonyms: 5,5′-Diiodo-2,2′-bithiophene

Database IDs

• CAS Number: 3339-80-8
• MDL Number: MFCD00159576
• PubChem SID: 162238422
• PubChem CID: 642337

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3646483
• LogD (pH = 7.4): 5.3646483
• Log P: 5.3646483
• Molar Refractivity: 70.0188 cm^3
• Polarizability: 29.232197 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 165-170 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >97%
• Empirical Formula (Hill Notation): C8H4I2S2

DETAILS

Sigma Aldrich - 737429

Packaging
1, 5 g in glass bottle