1-(octyloxy)-2-(trifluoromethyl)benzene

• ChemBase ID: 156812
• Molecular Formular: C15H21F3O
• Molecular Mass: 274.3218496
• Monoisotopic Mass: 274.15444995
• SMILES: CCCCCCCCOc1ccccc1C(F)(F)F
• Canonical SMILES: CCCCCCCCOc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H21F3O/c1-2-3-4-5-6-9-12-19-14-11-8-7-10-13(14)15(16,17)18/h7-8,10-11H,2-6,9,12H2,1H3
• InChIKey: KERRBVYEVFOYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(octyloxy)-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(octyloxy)-2-(trifluoromethyl)benzene
• Synonyms: ETH 5406; 2-(Octyloxy)benzotrifluoride; Octyl [2-(trifluoromethyl)phenyl] ether; 2-(辛氧基)三氟甲苯; 辛基[2-(三氟甲基)苯基]醚

Database IDs

• CAS Number: 155056-55-6
• MDL Number: MFCD00270139
• PubChem SID: 162250949; 24886782
• PubChem CID: 4357886

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7955966
• LogD (pH = 7.4): 5.7955966
• Log P: 5.7955966
• Molar Refractivity: 70.7725 cm^3
• Polarizability: 26.72205 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 125 °C; 257 °F
• Density: 1.06 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.456

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C15H21F3O

DETAILS

Sigma Aldrich - 75076

General description
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Other Notes
Plasticizer having a high dielectric constant useful in membranes for electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH