ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1-benzofuran-2-carboxylate

• ChemBase ID: 310601
• Molecular Formular: C13H13ClO4
• Molecular Mass: 268.69292
• Monoisotopic Mass: 268.05023658
• SMILES: c12c(c(oc1CCC(=C2Cl)C=O)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)C(=C(CC2)C=O)Cl
• InChI: InChI=1S/C13H13ClO4/c1-3-17-13(16)12-7(2)10-9(18-12)5-4-8(6-15)11(10)14/h6H,3-5H2,1-2H3
• InChIKey: GECMCNWALPGVMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1-benzofuran-2-carboxylate
• Synonyms: ethyl 4-chloro-5-formyl-3-methyl-6,7-dihydro-1-benzofuran-2-carboxylate

Database IDs

• CAS Number: 137987-76-9
• MDL Number: MFCD00436543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2748258
• LogD (pH = 7.4): 2.2748258
• Log P: 2.2748258
• Molar Refractivity: 68.6843 cm^3
• Polarizability: 25.46599 Å^3
• Polar Surface Area: 56.51 Å^2