5-(chloromethyl)furan-2-carbaldehyde

• ChemBase ID: 164405
• Molecular Formular: C6H5ClO2
• Molecular Mass: 144.5557
• Monoisotopic Mass: 143.99780708
• SMILES: c1cc(oc1C=O)CCl
• Canonical SMILES: ClCc1ccc(o1)C=O
• InChI: InChI=1S/C6H5ClO2/c7-3-5-1-2-6(4-8)9-5/h1-2,4H,3H2
• InChIKey: KAZRCBVXUOCTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(chloromethyl)furan-2-carbaldehyde
• Synonyms: 2-Formyl-5-chloromethylfuran; 5-(Chloromethyl)-2-furaldehyde; 5-(Chloromethyl)-2-furancarboxaldehyde; 5-(Chloromethyl)-2-furfural; 5-(Chloromethyl)furfuraldehyde; 5-Chloromethylfuran-2-carbaldehyde; 5-(Chloromethyl)furfural; 5-(chloromethyl)furan-2-carbaldehyde

Database IDs

• CAS Number: 1623-88-7
• MDL Number: MFCD02181084
• PubChem SID: 162258540
• PubChem CID: 74191

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.253238
• LogD (pH = 7.4): 1.253238
• Log P: 1.253238
• Molar Refractivity: 34.7773 cm^3
• Polarizability: 12.851431 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C369220

A lipid oxidation product derived from soybean phospholipids. It is a biofuel precursor in the co-processing of carbohydrates and lipids in oil crops for production of hybrid biodiesel.

REFERENCES

• Mascal, M. et al.: Energy Fuels., 24, 2170 (2010)
• Sessa, D.J. et al.: J. Agric. Food Chem., 27, 209 (2010)