1-(hexadecyloxy)-4-nitrobenzene

• ChemBase ID: 110615
• Molecular Formular: C22H37NO3
• Molecular Mass: 363.53408
• Monoisotopic Mass: 363.27734405
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-22-18-16-21(17-19-22)23(24)25/h16-19H,2-15,20H2,1H3
• InChIKey: HOBVESXNPYPANG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexadecyloxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(hexadecyloxy)-4-nitrobenzene
• Synonyms: p-HEXADECYLOXYNITROBENZENE

Database IDs

• CAS Number: 102703-33-3
• PubChem SID: 162096462
• PubChem CID: 517801

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.414282
• LogD (pH = 7.4): 8.414282
• Log P: 8.414282
• Molar Refractivity: 108.931496 cm^3
• Polarizability: 42.328518 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215724

MP Biomedicals Rare Chemical collection