4-tert-butyl-2,6-dinitrophenol

• ChemBase ID: 138812
• Molecular Formular: C10H12N2O5
• Molecular Mass: 240.21268
• Monoisotopic Mass: 240.07462149
• SMILES: CC(C)(C)c1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1O)[N+](=O)[O-])C(C)(C)C
• InChI: InChI=1S/C10H12N2O5/c1-10(2,3)6-4-7(11(14)15)9(13)8(5-6)12(16)17/h4-5,13H,1-3H3
• InChIKey: NJBDTWSOYUZQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6-dinitrophenol
• IUPAC Traditional name: 4-tert-butyl-2,6-dinitrophenol
• Synonyms: 4-tert-Butyl-2,6-dinitrophenol; 4-叔丁基-2,6-二硝基苯酚

Database IDs

• CAS Number: 4097-49-8
• MDL Number: MFCD00051969
• PubChem SID: 162233063
• PubChem CID: 20042

CALCULATED PROPERTIES

• Acid pKa: 3.9156747
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6816403
• LogD (pH = 7.4): 1.2382889
• Log P: 3.094705
• Molar Refractivity: 61.3542 cm^3
• Polarizability: 22.095564 Å^3
• Polar Surface Area: 111.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H12N2O5