5-(2,4,6-trichlorophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 25860
• Molecular Formular: C12H7Cl3O3
• Molecular Mass: 305.54118
• Monoisotopic Mass: 303.94607712
• SMILES: c1(c(cc(cc1Cl)Cl)Cl)OCc1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl3O3/c13-7-3-10(14)12(11(15)4-7)17-6-9-2-1-8(5-16)18-9/h1-5H,6H2
• InChIKey: IBHNOWHPQXEGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4,6-trichlorophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2,4,6-trichlorophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(2,4,6-trichlorophenoxymethyl)furan-2-carbaldehyde; 5-[(2,4,6-Trichlorophenoxy)methyl]-2-furaldehyde

Database IDs

• MDL Number: MFCD02090892
• PubChem SID: 160989167
• PubChem CID: 572923

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.044932
• LogD (pH = 7.4): 4.044932
• Log P: 4.044932
• Molar Refractivity: 70.4006 cm^3
• Polarizability: 27.032257 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.243

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%