1-(hexyloxy)-4-nitrobenzene

• ChemBase ID: 112348
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: CCCCCCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H17NO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3
• InChIKey: VLMYJULPWGTTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(hexyloxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(hexyloxy)-4-nitrobenzene
• Synonyms: p-HEXYLOXY NITRO BENZENE

Database IDs

• CAS Number: 15440-98-9
• PubChem SID: 162097402
• PubChem CID: 84912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.968595
• LogD (pH = 7.4): 3.968595
• Log P: 3.968595
• Molar Refractivity: 62.9215 cm^3
• Polarizability: 23.91388 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223583

MP Biomedicals Rare Chemical collection