(E)-N-[(4-ethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 250931
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: N(=C\c1ccc(cc1)OCC)/O
• Canonical SMILES: CCOc1ccc(cc1)/C=N/O
• InChI: InChI=1S/C9H11NO2/c1-2-12-9-5-3-8(4-6-9)7-10-11/h3-7,11H,2H2,1H3/b10-7+
• InChIKey: RVWVABYZHRUUEC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(4-ethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(4-ethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 4-ethoxybenzaldehyde oxime

Database IDs

• CAS Number: 61096-94-4
• MDL Number: MFCD01070643
• PubChem SID: 164306841
• PubChem CID: 6904186

CALCULATED PROPERTIES

• Acid pKa: 8.743031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8935367
• LogD (pH = 7.4): 1.8751314
• Log P: 1.8943646
• Molar Refractivity: 47.6755 cm^3
• Polarizability: 17.932224 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.332

Product Information

• Purity: 95%