1-ethyl-4-[12-(2-nitrophenoxy)dodecyl]benzene

• ChemBase ID: 157784
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: CCc1ccc(cc1)CCCCCCCCCCCCOc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCc1ccc(cc1)CCCCCCCCCCCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H37NO3/c1-2-23-18-20-24(21-19-23)15-11-9-7-5-3-4-6-8-10-14-22-30-26-17-13-12-16-25(26)27(28)29/h12-13,16-21H,2-11,14-15,22H2,1H3
• InChIKey: KTBRGUBCCOJFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[12-(2-nitrophenoxy)dodecyl]benzene
• IUPAC Traditional name: 1-ethyl-4-[12-(2-nitrophenoxy)dodecyl]benzene
• Synonyms: ETH 8045; [12-(4-Ethylphenyl)dodecyl] 2-nitrophenyl ether; [12-(4-乙基苯基)十二烷基]2-硝基苯基醚

Database IDs

• CAS Number: 155056-63-6
• MDL Number: MFCD00216702
• PubChem SID: 24869769; 162251921
• PubChem CID: 3346544

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 9.17237
• LogD (pH = 7.4): 9.17237
• Log P: 9.17237
• Molar Refractivity: 124.8657 cm^3
• Polarizability: 48.10062 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.022 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C26H37NO3

DETAILS

Sigma Aldrich - 46092

General description
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Other Notes
Lipophilic plasticizer (log PTLC=12.8) with excellent characteristics for use in magnesium selective membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH