5-(4-chloro-2-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 151861
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: c1cc(c(cc1Cl)[N+](=O)[O-])c1ccc(o1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H6ClNO4/c12-7-1-3-9(10(5-7)13(15)16)11-4-2-8(6-14)17-11/h1-6H
• InChIKey: QUHBWTNARIJFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-2-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chloro-2-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-Chloro-2-nitro-phenyl)-furan-2-carbaldehyde; 5-(4-Chloro-2-nitrophenyl)furfural; 5-(4-氯-2-硝基苯基)糠醛

Database IDs

• CAS Number: 480439-09-6
• MDL Number: MFCD02629523
• PubChem SID: 24880412; 162246007
• PubChem CID: 1268286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8572502
• LogD (pH = 7.4): 2.8572502
• Log P: 2.8572502
• Molar Refractivity: 62.1761 cm^3
• Polarizability: 23.84717 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95 °C(lit.); 92 - 94°C
• Hydrophobicity(logP): 3.286

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%; 97%
• Empirical Formula (Hill Notation): C11H6ClNO4

DETAILS

Sigma Aldrich - 567973

Packaging
1, 5 g in glass bottle