2,5-dibromo-3-hexylthiophene

• ChemBase ID: 78207
• Molecular Formular: C10H14Br2S
• Molecular Mass: 326.09116
• Monoisotopic Mass: 323.91829545
• SMILES: s1c(c(CCCCCC)cc1Br)Br
• Canonical SMILES: CCCCCCc1cc(sc1Br)Br
• InChI: InChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3
• InChIKey: NSYFIAVPXHGRSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-hexylthiophene
• IUPAC Traditional name: 2,5-dibromo-3-hexylthiophene
• Synonyms: 2,5-Dibromo-3-hexylthiophene; 2,5-Dibromo-3-hex-1-ylthiophene; 2,5-二溴-3-己基噻吩

Database IDs

• CAS Number: 116971-11-0
• MDL Number: MFCD00274313
• PubChem SID: 24869169; 162104449
• PubChem CID: 3936632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.35945
• LogD (pH = 7.4): 6.35945
• Log P: 6.35945
• Molar Refractivity: 64.7754 cm^3
• Polarizability: 25.768097 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 1.521 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.557(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H14Br2S

DETAILS

Sigma Aldrich - 456373

Application
Conducting polymer precursor.1
Packaging
25 g in poly bottle
5 g in glass bottle