2,4-di-tert-butyl-5-nitrophenol

• ChemBase ID: 53427
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: [N+](=O)(c1c(cc(c(c1)O)C(C)(C)C)C(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c(cc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15(17)18/h7-8,16H,1-6H3
• InChIKey: VIWYWRSFQRIVPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-5-nitrophenol
• IUPAC Traditional name: 2,4-di-tert-butyl-5-nitrophenol
• Synonyms: 2,4-Di-tert-butyl-5-nitrophenol

Database IDs

• MDL Number: MFCD11052606
• PubChem SID: 162058190
• PubChem CID: 44176225

CALCULATED PROPERTIES

• Acid pKa: 9.3412075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.699715
• LogD (pH = 7.4): 4.6948647
• Log P: 4.699777
• Molar Refractivity: 72.6954 cm^3
• Polarizability: 27.366507 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%