2,5-dibromo-3-dodecylthiophene

• ChemBase ID: 151039
• Molecular Formular: C16H26Br2S
• Molecular Mass: 410.25064
• Monoisotopic Mass: 408.01219583
• SMILES: CCCCCCCCCCCCc1cc(sc1Br)Br
• Canonical SMILES: CCCCCCCCCCCCc1cc(sc1Br)Br
• InChI: InChI=1S/C16H26Br2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15(17)19-16(14)18/h13H,2-12H2,1H3
• InChIKey: ZIZGNWAMVWNAJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-dodecylthiophene
• IUPAC Traditional name: 2,5-dibromo-3-dodecylthiophene
• Synonyms: 2,5-Dibromo-3-dodecylthiophene; 2,5-Dibromo-3-n-dodecylthiophene; 2,5-二溴-3-十二烷基噻吩

Database IDs

• CAS Number: 148256-63-7
• MDL Number: MFCD00274315
• PubChem SID: 24869174; 162245198
• PubChem CID: 5072754

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.026861
• LogD (pH = 7.4): 9.026861
• Log P: 9.026861
• Molar Refractivity: 92.3814 cm^3
• Polarizability: 36.61881 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 135 °C/2.5 mmHg(lit.); 135°C/2.5mm
• Flash Point: >113 °C; >113°C(235°F); >235.4 °F
• Density: 1.321; 1.321 g/mL at 25 °C(lit.)
• Refractive Index: 1.5300; n20/D 1.53(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H26Br2S

DETAILS

Sigma Aldrich - 456403

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