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

• ChemBase ID: 35522
• Molecular Formular: C11H6ClNO4
• Molecular Mass: 251.62264
• Monoisotopic Mass: 250.99853536
• SMILES: [N+](=O)(c1cc(c2oc(cc2)C=O)c(cc1)Cl)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C11H6ClNO4/c12-10-3-1-7(13(15)16)5-9(10)11-4-2-8(6-14)17-11/h1-6H
• InChIKey: DIZCCNXYIFDHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 329222-78-8
• MDL Number: MFCD00732250
• PubChem SID: 160998829
• PubChem CID: 619666

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: 23.85314 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%