5-nitrofuran-2-carbaldehyde; bis(acetic acid)

• ChemBase ID: 291470
• Molecular Formular: C9H11NO8
• Molecular Mass: 261.18554
• Monoisotopic Mass: 261.04846632
• SMILES: CC(=O)O.CC(=O)O.O=Cc1ccc([N+](=O)[O-])o1
• Canonical SMILES: CC(=O)O.CC(=O)O.O=Cc1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3NO4.2C2H4O2/c7-3-4-1-2-5(10-4)6(8)9;2*1-2(3)4/h1-3H;2*1H3,(H,3,4)
• InChIKey: LPYIXHHGKPBPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrofuran-2-carbaldehyde; bis(acetic acid)
• IUPAC Traditional name: 5-nitro-2-furfural; bis(acetic acid)
• Synonyms: Acetic acid compound with 5-nitrofuran-2-carbaldehyde (2:1)

Database IDs

• CAS Number: 92-55-7
• MDL Number: MFCD00003244
• PubChem SID: 180677001
• PubChem CID: 12213632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77527
• LogD (pH = 7.4): 0.77527
• Log P: 0.77527
• Molar Refractivity: 30.6067 cm^3
• Polarizability: 11.2183895 Å^3
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%