2,5-bis(5-bromothiophen-2-yl)thiophene

• ChemBase ID: 141065
• Molecular Formular: C12H6Br2S3
• Molecular Mass: 406.17904
• Monoisotopic Mass: 403.79983719
• SMILES: c1cc(sc1c1ccc(s1)Br)c1ccc(s1)Br
• Canonical SMILES: Brc1ccc(s1)c1ccc(s1)c1ccc(s1)Br
• InChI: InChI=1S/C12H6Br2S3/c13-11-5-3-9(16-11)7-1-2-8(15-7)10-4-6-12(14)17-10/h1-6H
• InChIKey: KXFPYYJGYVYXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-bis(5-bromothiophen-2-yl)thiophene
• IUPAC Traditional name: 2,5-bis(5-bromothiophen-2-yl)thiophene
• Synonyms: 2,5-Bis(5-bromothiophen-2-yl)thiophene; 5,5′′-Dibromo-2,2′:5′,2′′-terthiophene; 2,5-二(5-溴噻吩-2-基)噻吩; 5,5′′-二溴-2,2′:5′,2′′-三噻吩

Database IDs

• CAS Number: 98057-08-0
• MDL Number: MFCD00219109
• PubChem SID: 162235300
• PubChem CID: 176690

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.465344
• LogD (pH = 7.4): 6.465344
• Log P: 6.465344
• Molar Refractivity: 80.3496 cm^3
• Polarizability: 33.883408 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150-155 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H6Br2S3

DETAILS

Sigma Aldrich - 699098

Packaging
500 mg in glass bottle