2,4-di-tert-butyl-6-nitrophenol

• ChemBase ID: 78871
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: [N+](=O)(c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3
• InChIKey: GVKJWGRAPDVEMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-di-tert-butyl-6-nitrophenol
• IUPAC Traditional name: 2,4-di-tert-butyl-6-nitrophenol
• Synonyms: 2,4-di(tert-butyl)-6-nitrophenol; 2,4-di-tert-butyl-6-nitrophenol

Database IDs

• CAS Number: 20039-94-5
• MDL Number: MFCD00026282
• PubChem SID: 162043634
• PubChem CID: 616897

CALCULATED PROPERTIES

• Acid pKa: 7.3567805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6938314
• LogD (pH = 7.4): 4.3807063
• Log P: 4.699777
• Molar Refractivity: 72.6954 cm^3
• Polarizability: 27.367544 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 5.406

Product Information

• Purity: 95%