1-(dodecyloxy)-2-nitrobenzene

• ChemBase ID: 157908
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: CCCCCCCCCCCCOc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-13-16-22-18-15-12-11-14-17(18)19(20)21/h11-12,14-15H,2-10,13,16H2,1H3
• InChIKey: DXCTUMLYTQODSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dodecyloxy)-2-nitrobenzene
• IUPAC Traditional name: 1-(dodecyloxy)-2-nitrobenzene
• Synonyms: ETH 217; 1-Dodecyloxy-2-nitrobenzene; 2-Nitrophenyl dodecyl ether; Dodecyl 2-nitrophenyl ether; 1-十二烷氧基-2-硝基苯; 2-硝基苯基十二烷基醚; 邻硝基苯十二烷醚

Database IDs

• CAS Number: 83027-71-8
• MDL Number: MFCD00024221
• Beilstein Number: 3350321
• PubChem SID: 24867749; 162252044
• PubChem CID: 545589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6360073
• LogD (pH = 7.4): 6.6360073
• Log P: 6.6360073
• Molar Refractivity: 90.5275 cm^3
• Polarizability: 34.959877 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 218 °C/1.5 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.999 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.503

Safety Information

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

Product Information

• Purity: ≥99.0%; ≥99.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C18H29NO3

DETAILS

Sigma Aldrich - 44224

General description
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Other Notes
Plasticizer for solvent polymeric membranes in ion-selective electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH