5-(3-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 28200
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)ccc1)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO4/c13-7-10-4-5-11(16-10)8-2-1-3-9(6-8)12(14)15/h1-7H
• InChIKey: DXUACWQWQDJZMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(3-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(3-NITROPHENYL)2-FURALDEHYDE; 5-(3-Nitrophenyl)-2-furancarboxaldehyde; 5-(3-Nitrophenyl)furfural; 2-Formyl-5-(3-nitrophenyl)furan; 5-(3-Nitrophenyl)furan-2-carboxaldehyde; 5-(3-Nitrophenyl)-2-furaldehyde; 5-(3-nitrophenyl)furan-2-carbaldehyde; 5-(3-硝基苯)-2-呋喃甲醛; 5-(3-硝基苯)糠醛

Database IDs

• CAS Number: 13148-43-1
• MDL Number: MFCD00046106
• PubChem SID: 160991507
• PubChem CID: 612417

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: 21.917992 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-158 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 97%
• Empirical Formula (Hill Notation): C11H7NO4

DETAILS

MP Biomedicals - 05221439

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 428515

Packaging
5 g in glass bottle