3-dodecylthiophene

• ChemBase ID: 78324
• Molecular Formular: C16H28S
• Molecular Mass: 252.45852
• Monoisotopic Mass: 252.1911719
• SMILES: s1ccc(c1)CCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCc1ccsc1
• InChI: InChI=1S/C16H28S/c1-2-3-4-5-6-7-8-9-10-11-12-16-13-14-17-15-16/h13-15H,2-12H2,1H3
• InChIKey: RFKWIEFTBMACPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-dodecylthiophene
• IUPAC Traditional name: 3-dodecylthiophene
• Synonyms: 3-Dodecylthiophene; 3-n-Dodecylthiophene; 3-n-Dodecylthiophene; 3-Dodecylthiophene; 1-(Thien-3-yl)dodecane; 3-(Dodec-1-yl)thiophene; 3-十二烷基噻吩

Database IDs

• CAS Number: 104934-52-3
• MDL Number: MFCD00130121
• PubChem SID: 24869167; 162043093
• PubChem CID: 2733655

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.1573644
• LogD (pH = 7.4): 7.1573644
• Log P: 7.1573644
• Molar Refractivity: 78.816 cm^3
• Polarizability: 31.02585 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 290 °C(lit.); 290°C; 290°C
• Flash Point: >113 °C; >113°C; >235.4 °F
• Density: 0.902; 0.902 g/mL at 25 °C(lit.)
• Refractive Index: 1.4880; n20/D 1.488(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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): C16H28S

DETAILS

Apollo Scientific Ltd - OR18269

Conducting polymer precursor

Sigma Aldrich - 456365

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