3,5-dibromo-2-(3,5-dibromothiophen-2-yl)thiophene

• ChemBase ID: 143607
• Molecular Formular: C8H2Br4S2
• Molecular Mass: 481.84748
• Monoisotopic Mass: 477.63314006
• SMILES: c1c(c(sc1Br)c1c(cc(s1)Br)Br)Br
• Canonical SMILES: Brc1cc(sc1c1sc(cc1Br)Br)Br
• InChI: InChI=1S/C8H2Br4S2/c9-3-1-5(11)13-7(3)8-4(10)2-6(12)14-8/h1-2H
• InChIKey: MOMHMPZSZNZLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-2-(3,5-dibromothiophen-2-yl)thiophene
• IUPAC Traditional name: 3,5-dibromo-2-(3,5-dibromothiophen-2-yl)thiophene
• Synonyms: 3,3′,5,5′-Tetrabromo-2,2′-bithiophene

Database IDs

• CAS Number: 125143-53-5
• MDL Number: MFCD00114807
• PubChem SID: 162237825
• PubChem CID: 2740586

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5817695
• LogD (pH = 7.4): 6.5817695
• Log P: 6.5817695
• Molar Refractivity: 73.785 cm^3
• Polarizability: 30.782984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 138-143 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-36
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H2Br4S2

DETAILS

Sigma Aldrich - 734608

Packaging
5 g in glass bottle