1-nitro-2-(octyloxy)benzene

• ChemBase ID: 103427
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: CCCCCCCCOc1ccccc1[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCOc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3
• InChIKey: CXVOIIMJZFREMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(octyloxy)benzene
• IUPAC Traditional name: 1-(2-nitrophenoxy)octane
• Synonyms: 1-nitro-2-octoxy-benzenr; 2-(Octyloxy)nitrobenzenr; Octyl o-nitrophenyl ether; 1-Nitro-2-(octyloxy)benzene; 1-(2-Nitrophenoxy)octane; 2-Nitrophenyl octyl ether; 2-Nitrophenyl n-octyl ether; 2-(n-Octyloxy)nitrobenzene; 1-Nitro-2-(n-octyloxy)benzene; NPOE; 2-Nitrophenyl octyl ether; 1-Nitro-2-octyloxybenzene; o-NITROPHENYL OCTYL ETHER; 1-硝基-2-辛氧基苯; 2-硝基苯辛醚; 2-(正辛氧基)硝基苯

Database IDs

• CAS Number: 37682-29-4
• EC Number: 253-623-7
• MDL Number: MFCD00014693
• Beilstein Number: 2529905
• PubChem SID: 162091344; 24862482; 24886598
• PubChem CID: 169952
• Chemspider ID: 148623
• Wikipedia Title: 1-(2-Nitrophenoxy)octane

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.8577323
• LogD (pH = 7.4): 4.8577323
• Log P: 4.8577323
• Molar Refractivity: 71.1193 cm^3
• Polarizability: 27.5951 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 163-165°C/2mm; 197-198 °C 11 mm Hg; 197-198 °C/11 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.04; 1.04 g/mL; 1.04 g/mL at 25 °C(lit.)
• Refractive Index: 1.5110; n20/D 1.508(lit.); n20/D 1.511

Safety Information

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

Product Information

• Purity: ≥99.0%; ≥99.0% (GC); 98%; 99%
• Grade: Selectophore™
• Linear Formula: O2NC6H4O(CH2)7CH3

DETAILS

MP Biomedicals - 02151765

Pale yellow oil, odorless Can be used as a substitute for nitrobenzene in electrode membranes. Excellent reagent for ion selective electrodes.

Sigma Aldrich - 365130

Features and Benefits
May be used as a plasticizer for cellulose triacetate membranes providing impermeability to metal cations, but allowing anion exchange.1
Packaging
5, 25 g in glass bottle

Sigma Aldrich - 73732

Features and Benefits
May be used as a plasticizer for cellulose triacetate membranes providing impermeability to metal cations, but allowing anion exchange.1
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

• Tamura, H., et al., Bull. Chem. Soc. Jpn., 59: 547 (1980).