1-[2-(chloromethyl)-5-phenylfuran-3-yl]ethan-1-one

• ChemBase ID: 806444
• Molecular Formular: C13H11ClO2
• Molecular Mass: 234.67824
• Monoisotopic Mass: 234.04475727
• SMILES: C(=O)(C)c1c(oc(c1)c1ccccc1)CCl
• Canonical SMILES: ClCc1oc(cc1C(=O)C)c1ccccc1
• InChI: InChI=1S/C13H11ClO2/c1-9(15)11-7-12(16-13(11)8-14)10-5-3-2-4-6-10/h2-7H,8H2,1H3
• InChIKey: VNKATXNPMLRQQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(chloromethyl)-5-phenylfuran-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(chloromethyl)-5-phenylfuran-3-yl]ethanone
• Synonyms: 1-(2-(CHLOROMETHYL)-5-PHENYLFURAN-3-YL)ETHANONE

Database IDs

• CAS Number: 281198-93-4

CALCULATED PROPERTIES

• Acid pKa: 15.037764
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7456086
• LogD (pH = 7.4): 2.7456086
• Log P: 2.7456086
• Molar Refractivity: 63.7323 cm^3
• Polarizability: 25.537243 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%