(E)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 250926
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)/C=N/O)OC)OC
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-4-3-7(6-10-11)5-9(8)13-2/h3-6,11H,1-2H3/b10-6+
• InChIKey: LHZIVRAMZJJLAP-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(3,4-dimethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 3,4-dimethoxybenzaldehyde oxime

Database IDs

• CAS Number: 2169-98-4
• MDL Number: MFCD00019960
• PubChem SID: 164306836
• PubChem CID: 6861469

CALCULATED PROPERTIES

• Acid pKa: 8.229561
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3788184
• LogD (pH = 7.4): 1.3201479
• Log P: 1.3798854
• Molar Refractivity: 49.3901 cm^3
• Polarizability: 18.628319 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.465

Product Information

• Purity: 95%