(E)-N-{[3-(benzyloxy)phenyl]methylidene}hydroxylamine

• ChemBase ID: 234543
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N(=C\c1cc(OCc2ccccc2)ccc1)/O
• Canonical SMILES: O/N=C/c1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-15-10-13-7-4-8-14(9-13)17-11-12-5-2-1-3-6-12/h1-10,16H,11H2/b15-10+
• InChIKey: YUQATBOXIFGNQR-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-(benzyloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-(benzyloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 3-(benzyloxy)benzaldehyde oxime

Database IDs

• MDL Number: MFCD00594285
• PubChem SID: 164290453
• PubChem CID: 5331739

CALCULATED PROPERTIES

• Acid pKa: 8.129739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2605503
• LogD (pH = 7.4): 3.1881623
• Log P: 3.26203
• Molar Refractivity: 67.5395 cm^3
• Polarizability: 25.68866 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%