methyl 4-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylate

• ChemBase ID: 71430
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c12c(c(cc(C(=O)OC)c2)O)CC(O1)(C)C
• Canonical SMILES: COC(=O)c1cc2OC(Cc2c(c1)O)(C)C
• InChI: InChI=1S/C12H14O4/c1-12(2)6-8-9(13)4-7(11(14)15-3)5-10(8)16-12/h4-5,13H,6H2,1-3H3
• InChIKey: NEJMNNJFWLVHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
• Synonyms: Methyl 4-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-6-carboxylate

Database IDs

• CAS Number: 955884-97-6
• MDL Number: MFCD11226227
• PubChem SID: 162037020
• PubChem CID: 25067323

CALCULATED PROPERTIES

• Acid pKa: 9.327675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2524621
• LogD (pH = 7.4): 2.2474613
• Log P: 2.2525263
• Molar Refractivity: 58.894 cm^3
• Polarizability: 22.617607 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 95%