(E)-N-[(5-methylfuran-2-yl)methylidene]hydroxylamine

• ChemBase ID: 41460
• Molecular Formular: C6H7NO2
• Molecular Mass: 125.12528
• Monoisotopic Mass: 125.04767847
• SMILES: o1c(ccc1C)/C=N/O
• Canonical SMILES: Cc1ccc(o1)/C=N/O
• InChI: InChI=1S/C6H7NO2/c1-5-2-3-6(9-5)4-7-8/h2-4,8H,1H3/b7-4+
• InChIKey: VJBRLHBYLMMWER-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(5-methylfuran-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(5-methylfuran-2-yl)methylidene]hydroxylamine
• Synonyms: 5-Methyl-2-furaldehyde oxime

Database IDs

• CAS Number: 32750-36-0
• MDL Number: MFCD00482440
• PubChem SID: 162046223
• PubChem CID: 9581529

CALCULATED PROPERTIES

• Acid pKa: 8.032155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.95376515
• LogD (pH = 7.4): 0.8644054
• Log P: 0.9550359
• Molar Refractivity: 34.0043 cm^3
• Polarizability: 12.245332 Å^3
• Polar Surface Area: 45.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104 °C; 102-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%