(E)-N-{[2-(4-methoxyphenoxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 40262
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c(/C=N/O)cccc1)Oc1ccc(cc1)OC
• Canonical SMILES: O/N=C/c1ccccc1Oc1ccc(cc1)OC
• InChI: InChI=1S/C14H13NO3/c1-17-12-6-8-13(9-7-12)18-14-5-3-2-4-11(14)10-15-16/h2-10,16H,1H3/b15-10+
• InChIKey: VQIZBHKIVMCESZ-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[2-(4-methoxyphenoxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[2-(4-methoxyphenoxy)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(4-Methoxyphenoxy)benzenecarbaldehyde oxime

Database IDs

• MDL Number: MFCD01871438
• PubChem SID: 162045025
• PubChem CID: 9581590

CALCULATED PROPERTIES

• Acid pKa: 7.0836034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0266464
• LogD (pH = 7.4): 2.5541835
• Log P: 3.037844
• Molar Refractivity: 69.1677 cm^3
• Polarizability: 26.418802 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%