3-octylthiophene

• ChemBase ID: 80167
• Molecular Formular: C12H20S
• Molecular Mass: 196.3522
• Monoisotopic Mass: 196.12857164
• SMILES: s1cc(CCCCCCCC)cc1
• Canonical SMILES: CCCCCCCCc1ccsc1
• InChI: InChI=1S/C12H20S/c1-2-3-4-5-6-7-8-12-9-10-13-11-12/h9-11H,2-8H2,1H3
• InChIKey: WQYWXQCOYRZFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-octylthiophene
• IUPAC Traditional name: 3-octylthiophene
• Synonyms: 3-octylthiophene; 3-Octylthiophene; 3-辛基噻吩

Database IDs

• CAS Number: 65016-62-8
• MDL Number: MFCD00085281
• PubChem SID: 24866561; 162067287
• PubChem CID: 566852

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.37909
• LogD (pH = 7.4): 5.37909
• Log P: 5.37909
• Molar Refractivity: 60.412 cm^3
• Polarizability: 23.641619 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 106-107 °C/3 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.492(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H20S

DETAILS

Sigma Aldrich - 424285

Packaging
5 g in glass bottle