2-(dodecyloxy)benzonitrile

• ChemBase ID: 157813
• Molecular Formular: C19H29NO
• Molecular Mass: 287.43966
• Monoisotopic Mass: 287.22491455
• SMILES: CCCCCCCCCCCCOc1ccccc1C#N
• Canonical SMILES: CCCCCCCCCCCCOc1ccccc1C#N
• InChI: InChI=1S/C19H29NO/c1-2-3-4-5-6-7-8-9-10-13-16-21-19-15-12-11-14-18(19)17-20/h11-12,14-15H,2-10,13,16H2,1H3
• InChIKey: DDUJCCRSCBUHMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dodecyloxy)benzonitrile
• IUPAC Traditional name: 2-(dodecyloxy)benzonitrile
• Synonyms: 2-(Dodecyloxy)benzonitrile; 2-(十二烷氧基)苯甲腈

Database IDs

• CAS Number: 186029-18-5
• MDL Number: MFCD01862968
• PubChem SID: 162251950; 24850385
• PubChem CID: 4694748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5521193
• LogD (pH = 7.4): 6.5521193
• Log P: 6.5521193
• Molar Refractivity: 88.9244 cm^3
• Polarizability: 34.973354 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.938 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.498

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%; ≥97.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C19H29NO

DETAILS

Sigma Aldrich - 17177

General description
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Other Notes
Additive employed in a pH-insensitive potassium selective optode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH