1-nitro-4-(nonyloxy)benzene

• ChemBase ID: 80221
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: [N+](=O)(c1ccc(cc1)OCCCCCCCCC)[O-]
• Canonical SMILES: CCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-8-13-19-15-11-9-14(10-12-15)16(17)18/h9-12H,2-8,13H2,1H3
• InChIKey: JLSCIQUWVGKSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(nonyloxy)benzene
• IUPAC Traditional name: 1-nitro-4-(nonyloxy)benzene
• Synonyms: 1-(4-nitrophenoxy)nonane; 4-Nitrophenyl nonyl ether; 4-硝基苯基壬醚

Database IDs

• CAS Number: 86702-46-7
• MDL Number: MFCD00043612
• PubChem SID: 24868189; 162067341
• PubChem CID: 145113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.302301
• LogD (pH = 7.4): 5.302301
• Log P: 5.302301
• Molar Refractivity: 76.7245 cm^3
• Polarizability: 29.431765 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 188-189 °C/7 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.029 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: O2NC6H4O(CH2)8CH3

DETAILS

Sigma Aldrich - 445533

Packaging
5 g in glass bottle