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

• ChemBase ID: 58792
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1(cc(cc(c1O)C(C)(C)C)N=O)C(C)(C)C
• Canonical SMILES: O=Nc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
• InChI: InChI=1S/C14H21NO2/c1-13(2,3)10-7-9(15-17)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
• InChIKey: JLOKPJOOVQELMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955-03-3
• MDL Number: MFCD00026290
• PubChem SID: 162063555
• PubChem CID: 70383

CALCULATED PROPERTIES

• Acid pKa: 9.649901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8374233
• LogD (pH = 7.4): 4.83508
• Log P: 4.837501
• Molar Refractivity: 70.9441 cm^3
• Polarizability: 26.507793 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Flammable
• TSCA Listed: false