ethyl 5-(4-chlorophenyl)-2-formylfuran-3-carboxylate

• ChemBase ID: 86343
• Molecular Formular: C14H11ClO4
• Molecular Mass: 278.68774
• Monoisotopic Mass: 278.03458651
• SMILES: o1c(c(cc1c1ccc(cc1)Cl)C(=O)OCC)C=O
• Canonical SMILES: CCOC(=O)c1cc(oc1C=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11ClO4/c1-2-18-14(17)11-7-12(19-13(11)8-16)9-3-5-10(15)6-4-9/h3-8H,2H2,1H3
• InChIKey: XFOQMTOCKSVCBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-(4-chlorophenyl)-2-formylfuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-(4-chlorophenyl)-2-formylfuran-3-carboxylate
• Synonyms: ethyl 5-(4-chlorophenyl)-2-formyl-3-furoate

Database IDs

• CAS Number: 175276-64-9
• MDL Number: MFCD00275550
• PubChem SID: 162073459
• PubChem CID: 2798516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.277551
• LogD (pH = 7.4): 3.277551
• Log P: 3.277551
• Molar Refractivity: 71.6253 cm^3
• Polarizability: 28.199583 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%