2-octylthiophene

• ChemBase ID: 295293
• Molecular Formular: C12H20S
• Molecular Mass: 196.3522
• Monoisotopic Mass: 196.12857164
• SMILES: CCCCCCCCc1cccs1
• Canonical SMILES: CCCCCCCCc1cccs1
• InChI: InChI=1S/C12H20S/c1-2-3-4-5-6-7-9-12-10-8-11-13-12/h8,10-11H,2-7,9H2,1H3
• InChIKey: GIFWAJGKWIDXMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-octylthiophene
• IUPAC Traditional name: 2-octylthiophene
• Synonyms: 2-n-Octylthiophene; 2-正辛基噻吩

Database IDs

• CAS Number: 880-36-4
• EC Number: 212-913-3
• MDL Number: MFCD00041015
• Beilstein Number: 114488
• PubChem SID: 180680824
• PubChem CID: 70153

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5115294
• LogD (pH = 7.4): 5.5115294
• Log P: 5.5115294
• Molar Refractivity: 60.3501 cm^3
• Polarizability: 23.645237 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 127-129°C/12mm
• Flash Point: >100°C(212°F)
• Density: 0.921
• Refractive Index: 1.4920

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%