3-bromo-2-(3-bromothiophen-2-yl)thiophene

• ChemBase ID: 51929
• Molecular Formular: C8H4Br2S2
• Molecular Mass: 324.05536
• Monoisotopic Mass: 321.81211613
• SMILES: c1c(c(sc1)c1sccc1Br)Br
• Canonical SMILES: Brc1ccsc1c1sccc1Br
• InChI: InChI=1S/C8H4Br2S2/c9-5-1-3-11-7(5)8-6(10)2-4-12-8/h1-4H
• InChIKey: KBRZCEVRNLKHAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-(3-bromothiophen-2-yl)thiophene
• IUPAC Traditional name: 3-bromo-2-(3-bromothiophen-2-yl)thiophene
• Synonyms: 3,3'-Dibromo-2,2'-bithiophene; 3,3'-Dibromo-2,2'-dithiophene; 3,3′-Dibromo-2,2′-bithiophene

Database IDs

• CAS Number: 51751-44-1
• MDL Number: MFCD00114806
• PubChem SID: 162056692
• PubChem CID: 819087

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7122726
• LogD (pH = 7.4): 4.7122726
• Log P: 4.7122726
• Molar Refractivity: 60.2196 cm^3
• Polarizability: 24.39808 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 103°C; 97-101 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Light Sensitive
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4Br2S2

DETAILS

Sigma Aldrich - 733725

Packaging
1, 5 g in glass bottle