1-(dodecyloxy)-4-nitrobenzene

• ChemBase ID: 110393
• Molecular Formular: C18H29NO3
• Molecular Mass: 307.42776
• Monoisotopic Mass: 307.21474379
• SMILES: CCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: CCCCCCCCCCCCOc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-18-14-12-17(13-15-18)19(20)21/h12-15H,2-11,16H2,1H3
• InChIKey: VZOAOBWVYOLSII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dodecyloxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(dodecyloxy)-4-nitrobenzene
• Synonyms: p-DODECYLOXYNITROBENZENE

Database IDs

• CAS Number: 65039-18-1
• PubChem SID: 162095952
• PubChem CID: 144094

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: 34.956287 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05214837

MP Biomedicals Rare Chemical collection