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

• ChemBase ID: 231996
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: N(=C\c1ccc(OCc2ccccc2)cc1)/O
• Canonical SMILES: O/N=C/c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c16-15-10-12-6-8-14(9-7-12)17-11-13-4-2-1-3-5-13/h1-10,16H,11H2/b15-10+
• InChIKey: SLNVTNZIMUJWQW-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[4-(benzyloxy)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[4-(benzyloxy)phenyl]methylidene}hydroxylamine
• Synonyms: 4-Benzyloxy-benzaldehyde oxime

Database IDs

• CAS Number: 76193-67-4
• MDL Number: MFCD00195617
• PubChem SID: 164287906
• PubChem CID: 5331442

CALCULATED PROPERTIES

• Acid pKa: 8.489071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2611382
• LogD (pH = 7.4): 3.228123
• Log P: 3.26203
• Molar Refractivity: 67.5395 cm^3
• Polarizability: 25.687973 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.571

Product Information

• Purity: 95%