ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate

• ChemBase ID: 231249
• Molecular Formular: C12H11ClO3
• Molecular Mass: 238.66694
• Monoisotopic Mass: 238.03967189
• SMILES: c1(oc2c(c1C)cccc2Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cccc2Cl
• InChI: InChI=1S/C12H11ClO3/c1-3-15-12(14)10-7(2)8-5-4-6-9(13)11(8)16-10/h4-6H,3H2,1-2H3
• InChIKey: PYNDYZIICZTLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate
• Synonyms: 7-Chloro-3-methyl-benzofuran-2-carboxylic acid ethyl ester

Database IDs

• CAS Number: 32565-17-6
• MDL Number: MFCD03964698
• PubChem SID: 164287159
• PubChem CID: 2384599

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5301213
• LogD (pH = 7.4): 3.5301213
• Log P: 3.5301213
• Molar Refractivity: 61.3965 cm^3
• Polarizability: 24.644186 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 4.412

Product Information

• Purity: 95%