5-(2-chloro-4-fluorophenoxymethyl)furan-2-carbaldehyde

• ChemBase ID: 283463
• Molecular Formular: C12H8ClFO3
• Molecular Mass: 254.6415232
• Monoisotopic Mass: 254.01460002
• SMILES: o1c(ccc1COc1c(cc(cc1)F)Cl)C=O
• Canonical SMILES: O=Cc1ccc(o1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C12H8ClFO3/c13-11-5-8(14)1-4-12(11)16-7-10-3-2-9(6-15)17-10/h1-6H,7H2
• InChIKey: ZIFBPWJYHBDSAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-4-fluorophenoxymethyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-chloro-4-fluorophenoxymethyl)furan-2-carbaldehyde
• Synonyms: 5-(2-chloro-4-fluorophenoxymethyl)furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD02253766
• PubChem SID: 180668994
• PubChem CID: 3596687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9795444
• LogD (pH = 7.4): 2.9795444
• Log P: 2.9795444
• Molar Refractivity: 61.0074 cm^3
• Polarizability: 22.894793 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.173

Product Information

• Purity: 95%