4-amino-3-tert-butylphenol

• ChemBase ID: 798827
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(c(cc1)N)C(C)(C)C)O
• Canonical SMILES: Oc1ccc(c(c1)C(C)(C)C)N
• InChI: InChI=1S/C10H15NO/c1-10(2,3)8-6-7(12)4-5-9(8)11/h4-6,12H,11H2,1-3H3
• InChIKey: OVHOFAIIJYAVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-tert-butylphenol
• IUPAC Traditional name: 4-amino-3-tert-butylphenol
• Synonyms: 4-amino-3-tert-butylphenol

Database IDs

• CAS Number: 24197-41-9

CALCULATED PROPERTIES

• Acid pKa: 10.446608
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2185974
• LogD (pH = 7.4): 2.382787
• Log P: 2.3858109
• Molar Refractivity: 51.4052 cm^3
• Polarizability: 19.364267 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%