2,5-dibromo-3-octylthiophene

• ChemBase ID: 147789
• Molecular Formular: C12H18Br2S
• Molecular Mass: 354.14432
• Monoisotopic Mass: 351.94959558
• SMILES: CCCCCCCCc1cc(sc1Br)Br
• Canonical SMILES: CCCCCCCCc1cc(sc1Br)Br
• InChI: InChI=1S/C12H18Br2S/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h9H,2-8H2,1H3
• InChIKey: PJGBSUPPENVFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromo-3-octylthiophene
• IUPAC Traditional name: 2,5-dibromo-3-octylthiophene
• Synonyms: 2,5-Dibromo-3-octylthiophene; 2,5-Dibromo-3-octylthiophene; 2,5-Dibromo-3-n-octylthiophene; 2,5-二溴-3-辛基噻吩

Database IDs

• CAS Number: 149703-84-4
• MDL Number: MFCD00672013
• PubChem SID: 24874487; 162241972
• PubChem CID: 4385790

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.248587
• LogD (pH = 7.4): 7.248587
• Log P: 7.248587
• Molar Refractivity: 73.9774 cm^3
• Polarizability: 29.370968 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 316 °C(lit.); 316°C
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Density: 1.44; 1.44 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C12H18Br2S

DETAILS

Sigma Aldrich - 525480

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