3-hexadecylthiophene

• ChemBase ID: 296447
• Molecular Formular: C20H36S
• Molecular Mass: 308.56484
• Monoisotopic Mass: 308.25377215
• SMILES: CCCCCCCCCCCCCCCCc1ccsc1
• Canonical SMILES: CCCCCCCCCCCCCCCCc1ccsc1
• InChI: InChI=1S/C20H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17-18-21-19-20/h17-19H,2-16H2,1H3
• InChIKey: FRVZSODZVJPMKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexadecylthiophene
• IUPAC Traditional name: 3-hexadecylthiophene
• Synonyms: 3-n-Hexadecylthiophene; 3-正十六基噻吩

Database IDs

• CAS Number: 119269-24-8
• MDL Number: MFCD07368973
• PubChem SID: 180681978
• PubChem CID: 2769638

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.935639
• LogD (pH = 7.4): 8.935639
• Log P: 8.935639
• Molar Refractivity: 97.22 cm^3
• Polarizability: 38.411545 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 27-29°C
• Flash Point: >110°C(230°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%