(Z)-N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine

• ChemBase ID: 258020
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=N\O)(\c1ccc(cc1)OC)/C
• Canonical SMILES: COc1ccc(cc1)/C(=N\O)/C
• InChI: InChI=1S/C9H11NO2/c1-7(10-11)8-3-5-9(12-2)6-4-8/h3-6,11H,1-2H3/b10-7-
• InChIKey: XXOHMWCSTKXDLH-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: (Z)-N-[1-(4-methoxyphenyl)ethylidene]hydroxylamine
• Synonyms: (1Z)-1-(4-methoxyphenyl)ethanone oxime

Database IDs

• MDL Number: MFCD00029671
• PubChem SID: 164313930
• PubChem CID: 5355943

CALCULATED PROPERTIES

• Acid pKa: 8.987516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3820741
• LogD (pH = 7.4): 1.3716043
• Log P: 1.3827019
• Molar Refractivity: 46.7457 cm^3
• Polarizability: 17.93153 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.31

Product Information

• Purity: 95%