(E)-N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine

• ChemBase ID: 249295
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(c(ccc(c1)OC)OC)/C=N/O
• Canonical SMILES: O/N=C/c1cc(OC)ccc1OC
• InChI: InChI=1S/C9H11NO3/c1-12-8-3-4-9(13-2)7(5-8)6-10-11/h3-6,11H,1-2H3/b10-6+
• InChIKey: PJDJPYGFERKCDR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2,5-dimethoxyphenyl)methylidene]hydroxylamine
• Synonyms: 2,5-dimethoxybenzaldehyde oxime

Database IDs

• CAS Number: 34967-19-6
• MDL Number: MFCD01018875
• PubChem SID: 164305205
• PubChem CID: 5706338

CALCULATED PROPERTIES

• Acid pKa: 7.145661
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.37013
• LogD (pH = 7.4): 0.9365928
• Log P: 1.3798854
• Molar Refractivity: 49.3901 cm^3
• Polarizability: 18.628315 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96°C
• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%