4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenol

• ChemBase ID: 295016
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1cc(ccc1O)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C8H9NO3/c1-12-8-4-6(5-9-11)2-3-7(8)10/h2-5,10-11H,1H3/b9-5+
• InChIKey: RJJVVYVLHWMYAA-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[(1E)-(hydroxyimino)methyl]-2-methoxyphenol
• Synonyms: 4-Hydroxy-3-methoxybenzaldehyde oxime; Vanillin oxime; 香草肟

Database IDs

• CAS Number: 2874-33-1
• EC Number: 000-000-0
• MDL Number: MFCD00019965
• Beilstein Number: 1952864
• PubChem SID: 180680547
• PubChem CID: 5484330

CALCULATED PROPERTIES

• Acid pKa: 8.115956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2327464
• LogD (pH = 7.4): 1.1578751
• Log P: 1.2339914
• Molar Refractivity: 44.9078 cm^3
• Polarizability: 16.726202 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-121°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%