4-pentyl-N-[(4-pentylphenyl)imino]benzen-1-imine oxide

• ChemBase ID: 138840
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: CCCCCc1ccc(cc1)/N=[N+](/c1ccc(cc1)CCCCC)\[O-]
• Canonical SMILES: CCCCCc1ccc(cc1)/N=[N+](/c1ccc(cc1)CCCCC)\[O-]
• InChI: InChI=1S/C22H30N2O/c1-3-5-7-9-19-11-15-21(16-12-19)23-24(25)22-17-13-20(14-18-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
• InChIKey: OTPIZMGFGQDRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentyl-N-[(4-pentylphenyl)imino]benzen-1-imine oxide
• IUPAC Traditional name: 4-pentyl-N-[(4-pentylphenyl)imino]benzenimine oxide
• Synonyms: 4,4′-Dipentylazoxybenzene; 4,4′-二戊烷基氧化偶氮苯

Database IDs

• CAS Number: 37592-87-3
• MDL Number: MFCD00082932
• PubChem SID: 162233091
• PubChem CID: 142172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.4935346
• LogD (pH = 7.4): 7.4935346
• Log P: 7.4935346
• Molar Refractivity: 108.0145 cm^3
• Polarizability: 40.32483 Å^3
• Polar Surface Area: 41.11 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3(CH2)4C6H4N=N(O)C6H4(CH2)4CH3