2-(octyloxy)benzonitrile

• ChemBase ID: 156821
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: CCCCCCCCOc1ccccc1C#N
• Canonical SMILES: CCCCCCCCOc1ccccc1C#N
• InChI: InChI=1S/C15H21NO/c1-2-3-4-5-6-9-12-17-15-11-8-7-10-14(15)13-16/h7-8,10-11H,2-6,9,12H2,1H3
• InChIKey: FDYQEPJBEYRYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(octyloxy)benzonitrile
• IUPAC Traditional name: 2-(octyloxy)benzonitrile
• Synonyms: 2-Cyanophenyl octyl ether; 2-(Octyloxy)benzonitrile; 2-氰基苯辛酯; 2-(辛氧基)苄腈

Database IDs

• CAS Number: 121554-14-1
• MDL Number: MFCD00674542
• Beilstein Number: 4865692
• PubChem SID: 24886780; 162250958
• PubChem CID: 4420453

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7738442
• LogD (pH = 7.4): 4.7738442
• Log P: 4.7738442
• Molar Refractivity: 70.5204 cm^3
• Polarizability: 27.589216 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125 °C; 257 °F
• Density: 0.96 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.506

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥99.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C15H21NO

DETAILS

Sigma Aldrich - 75069

General description
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Other Notes
Non-quenching plasticizer for optode membranes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH