methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

• ChemBase ID: 233127
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(c2c(o1)cccc2)COC)C(=O)OC
• Canonical SMILES: COCc1c(oc2c1cccc2)C(=O)OC
• InChI: InChI=1S/C12H12O4/c1-14-7-9-8-5-3-4-6-10(8)16-11(9)12(13)15-2/h3-6H,7H2,1-2H3
• InChIKey: AFQKQVQQYOREBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• IUPAC Traditional name: methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate
• Synonyms: methyl 3-(methoxymethyl)-1-benzofuran-2-carboxylate

Database IDs

• MDL Number: MFCD06660689
• PubChem SID: 164289037
• PubChem CID: 3863972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.931624
• LogD (pH = 7.4): 1.931624
• Log P: 1.931624
• Molar Refractivity: 58.369 cm^3
• Polarizability: 23.5077 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%