(E)-N-[(2-ethyl-1-benzofuran-3-yl)methylidene]hydroxylamine

• ChemBase ID: 250339
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1(c(oc2c1cccc2)CC)/C=N/O
• Canonical SMILES: O/N=C/c1c(CC)oc2c1cccc2
• InChI: InChI=1S/C11H11NO2/c1-2-10-9(7-12-13)8-5-3-4-6-11(8)14-10/h3-7,13H,2H2,1H3/b12-7+
• InChIKey: BUKQODPEAREPPX-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-ethyl-1-benzofuran-3-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-ethyl-1-benzofuran-3-yl)methylidene]hydroxylamine
• Synonyms: 2-ethyl-1-benzofuran-3-carbaldehyde oxime

Database IDs

• CAS Number: 92287-69-9
• MDL Number: MFCD07345593
• PubChem SID: 164306249
• PubChem CID: 9693193

CALCULATED PROPERTIES

• Acid pKa: 9.490797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5762274
• LogD (pH = 7.4): 2.572937
• Log P: 2.576435
• Molar Refractivity: 54.9785 cm^3
• Polarizability: 21.568075 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.813

Product Information

• Purity: 95%