5-(2,3-dichlorophenyl)furan-2-carbaldehyde

• ChemBase ID: 230846
• Molecular Formular: C11H6Cl2O2
• Molecular Mass: 241.07014
• Monoisotopic Mass: 239.97448479
• SMILES: c1(c2c(c(Cl)ccc2)Cl)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H6Cl2O2/c12-9-3-1-2-8(11(9)13)10-5-4-7(6-14)15-10/h1-6H
• InChIKey: DFXHLUMKJNNXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dichlorophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2,3-dichlorophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2,3-Dichloro-phenyl)-furan-2-carbaldehyde; 5-(2,3-dichlorophenyl)-2-furaldehyde

Database IDs

• CAS Number: 106827-26-3
• MDL Number: MFCD00579046
• PubChem SID: 164286756
• PubChem CID: 689533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5213106
• LogD (pH = 7.4): 3.5213106
• Log P: 3.5213106
• Molar Refractivity: 59.6562 cm^3
• Polarizability: 23.83675 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 3.858

Product Information

• Purity: 95%