2-(5-bromothiophen-2-yl)-5-hexylthiophene

• ChemBase ID: 144416
• Molecular Formular: C14H17BrS2
• Molecular Mass: 329.31878
• Monoisotopic Mass: 327.99550454
• SMILES: CCCCCCc1ccc(s1)c1ccc(s1)Br
• Canonical SMILES: CCCCCCc1ccc(s1)c1ccc(s1)Br
• InChI: InChI=1S/C14H17BrS2/c1-2-3-4-5-6-11-7-8-12(16-11)13-9-10-14(15)17-13/h7-10H,2-6H2,1H3
• InChIKey: QNMUCNVCVAUOQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)-5-hexylthiophene
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)-5-hexylthiophene
• Synonyms: 2-(5-Bromothiophen-2-yl)-5-hexylthiophene; 5-Bromo-5′-hexyl-2,2′-bithiophene

Database IDs

• CAS Number: 655249-04-0
• MDL Number: MFCD19687000
• PubChem SID: 162238631
• PubChem CID: 59752457

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.97822
• LogD (pH = 7.4): 6.97822
• Log P: 6.97822
• Molar Refractivity: 79.741 cm^3
• Polarizability: 32.29176 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35-40 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H17BrS2

DETAILS

Sigma Aldrich - 739375

Packaging
1, 5 g in glass bottle