(E)-N-[(4-tert-butylphenyl)methylidene]hydroxylamine

• ChemBase ID: 41735
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C(c1ccc(/C=N/O)cc1)(C)(C)C
• Canonical SMILES: O/N=C/c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2,3)10-6-4-9(5-7-10)8-12-13/h4-8,13H,1-3H3/b12-8+
• InChIKey: WVWXUAUBKHCCSV-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-tert-butylphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-tert-butylphenyl)methylidene]hydroxylamine
• Synonyms: 4-(tert-Butyl)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD01595462
• PubChem SID: 162046498
• PubChem CID: 6903755

CALCULATED PROPERTIES

• Acid pKa: 9.179619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.237787
• LogD (pH = 7.4): 3.2330813
• Log P: 3.2402842
• Molar Refractivity: 55.1296 cm^3
• Polarizability: 20.872854 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%