1-(4-tert-butylphenyl)-4-nitrobenzene

• ChemBase ID: 292147
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: O=[N+](c1ccc(c2ccc(C(C)(C)C)cc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H17NO2/c1-16(2,3)14-8-4-12(5-9-14)13-6-10-15(11-7-13)17(18)19/h4-11H,1-3H3
• InChIKey: TYABARRZSWMSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-4-nitrobenzene
• Synonyms: 4-(tert-Butyl)-4'-nitro-1,1'-biphenyl

Database IDs

• CAS Number: 279242-11-4
• PubChem SID: 180677678
• PubChem CID: 3025979

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1055117
• LogD (pH = 7.4): 5.1055117
• Log P: 5.1055117
• Molar Refractivity: 76.1806 cm^3
• Polarizability: 30.458344 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%