ethyl 2-chloro-5-(5-formylfuran-2-yl)benzoate

• ChemBase ID: 311759
• Molecular Formular: C14H11ClO4
• Molecular Mass: 278.68774
• Monoisotopic Mass: 278.03458651
• SMILES: c1(cc(c2oc(cc2)C=O)ccc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(ccc1Cl)c1ccc(o1)C=O
• InChI: InChI=1S/C14H11ClO4/c1-2-18-14(17)11-7-9(3-5-12(11)15)13-6-4-10(8-16)19-13/h3-8H,2H2,1H3
• InChIKey: KXTGQPLJEJKCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
• IUPAC Traditional name: ethyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
• Synonyms: ethyl 2-chloro-5-(5-formyl-2-furyl)benzoate

Database IDs

• CAS Number: 752231-43-9
• MDL Number: MFCD01158422

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: 28.21229 Å^3
• Polar Surface Area: 56.51 Å^2