5-(2-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 80027
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: [N+](=O)(c1ccccc1c1ccc(o1)C=O)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO4/c13-7-8-5-6-11(16-8)9-3-1-2-4-10(9)12(14)15/h1-7H
• InChIKey: QBYRUURYXPVDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2-nitrophenyl)-2-furaldehyde; 5-(2-Nitrophenyl)-2-furancarboxaldehyde; 5-(2-Nitrophenyl)furfural; 5-(2-nitrophenyl)furan-2-carbaldehyde; 5-(2-硝基苯)-2-呋喃甲醛; 5-(2-硝基苯)糠醛

Database IDs

• CAS Number: 20000-96-8
• MDL Number: MFCD00216586
• PubChem SID: 162067147; 24866495
• PubChem CID: 673649

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2532055
• LogD (pH = 7.4): 2.2532055
• Log P: 2.2532055
• Molar Refractivity: 57.3713 cm^3
• Polarizability: 21.926695 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-97 °C(lit.)
• Boiling Point: 105-107 °C/30 mmHg(lit.)
• Hydrophobicity(logP): 2.565

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Empirical Formula (Hill Notation): C11H7NO4

DETAILS

Sigma Aldrich - 428507

Packaging
1, 5 g in glass bottle