2,5-dibromo-3-butylthiophene

• ChemBase ID: 147555
• Molecular Formular: C8H10Br2S
• Molecular Mass: 298.038
• Monoisotopic Mass: 295.88699532
• SMILES: CCCCc1cc(sc1Br)Br
• Canonical SMILES: CCCCc1cc(sc1Br)Br
• InChI: InChI=1S/C8H10Br2S/c1-2-3-4-6-5-7(9)11-8(6)10/h5H,2-4H2,1H3
• InChIKey: YRSQCQUZWSQKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 116971-10-9
• MDL Number: MFCD00672012
• PubChem SID: 162241743; 24874488
• PubChem CID: 600361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.470312
• LogD (pH = 7.4): 5.470312
• Log P: 5.470312
• Molar Refractivity: 55.5734 cm^3
• Polarizability: 22.185495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 270-281 °C(lit.); 270-281°C
• Flash Point: 110 °C; 110°C(230°F); 230 °F
• Density: 1.67; 1.67 g/mL at 25 °C(lit.)
• Refractive Index: 1.5740; n20/D 1.574(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%
• Empirical Formula (Hill Notation): C8H10Br2S

DETAILS

Sigma Aldrich - 525499

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