4-(tert-butoxy)aniline

• ChemBase ID: 279235
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: O(C(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H15NO/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3
• InChIKey: NJLJXOXRYXXBOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butoxy)aniline
• IUPAC Traditional name: 4-(tert-butoxy)aniline
• Synonyms: 4-(tert-butoxy)aniline

Database IDs

• CAS Number: 57120-36-2
• MDL Number: MFCD11196184
• PubChem SID: 164335145
• PubChem CID: 11159518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.883543
• LogD (pH = 7.4): 2.0382266
• Log P: 2.0406082
• Molar Refractivity: 51.0272 cm^3
• Polarizability: 19.518505 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%; 95+%