(E)-N-[(2-methoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 231904
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: c1(c(OC)cccc1)/C=N/O
• Canonical SMILES: O/N=C/c1ccccc1OC
• InChI: InChI=1S/C8H9NO2/c1-11-8-5-3-2-4-7(8)6-9-10/h2-6,10H,1H3/b9-6+
• InChIKey: CBQNSTKQBGIAEL-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-methoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-methoxyphenyl)methylidene]hydroxylamine
• Synonyms: 2-Methoxy-benzaldehyde oxime

Database IDs

• CAS Number: 29577-53-5
• MDL Number: MFCD00016407
• PubChem SID: 164287814
• PubChem CID: 6861468

CALCULATED PROPERTIES

• Acid pKa: 7.639302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5342296
• LogD (pH = 7.4): 1.3409486
• Log P: 1.5375566
• Molar Refractivity: 42.9269 cm^3
• Polarizability: 16.095163 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%