5-(4-chloro-3-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 121432
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)ccc1Cl)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H6ClNO4/c12-9-3-1-7(5-10(9)13(15)16)11-4-2-8(6-14)17-11/h1-6H
• InChIKey: VXFBRDXWYWWDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chloro-3-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(4-chloro-3-nitrophenyl)-2-furaldehyde; 5-(4-chloro-3-nitrophenyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD01152623
• PubChem SID: 162215785
• PubChem CID: 944203

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: 23.868137 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.086

Product Information

• Purity: 95%