5-nitro-1-benzofuran-2-carbaldehyde

• ChemBase ID: 43277
• Molecular Formular: C9H5NO4
• Molecular Mass: 191.1403
• Monoisotopic Mass: 191.02185765
• SMILES: c1c(ccc2c1cc(o2)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H5NO4/c11-5-8-4-6-3-7(10(12)13)1-2-9(6)14-8/h1-5H
• InChIKey: NJHFCKIZFVVFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1-benzofuran-2-carbaldehyde
• IUPAC Traditional name: 5-nitro-1-benzofuran-2-carbaldehyde
• Synonyms: 5-Nitro-1-benzofuran-2-carbaldehyde

Database IDs

• CAS Number: 23145-18-8
• MDL Number: MFCD06255199
• PubChem SID: 162048040
• PubChem CID: 4736983

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7048569
• LogD (pH = 7.4): 1.7048569
• Log P: 1.7048569
• Molar Refractivity: 48.6853 cm^3
• Polarizability: 18.505331 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163 °C; 161-163°C
• Hydrophobicity(logP): 1.996

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%