methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

• ChemBase ID: 44339
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)OC
• Canonical SMILES: COC(=O)c1coc2c1C(=O)CCC2
• InChI: InChI=1S/C10H10O4/c1-13-10(12)6-5-14-8-4-2-3-7(11)9(6)8/h5H,2-4H2,1H3
• InChIKey: ZUJPFGJZTCKZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
• IUPAC Traditional name: methyl 4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxylate
• Synonyms: Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate; Methyl 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate; 3-(Methoxycarbonyl)-4-oxo-4,5,6,7-tetrahydrobenzo[b]furan; Methyl 4-oxo-4,5,6,7-tetrahydrobenzo[b]furan-3-carboxylate

Database IDs

• CAS Number: 82584-78-9
• MDL Number: MFCD09027158
• PubChem SID: 162049102
• PubChem CID: 11499367

CALCULATED PROPERTIES

• Acid pKa: 14.975636
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1889408
• LogD (pH = 7.4): 1.1889408
• Log P: 1.1889408
• Molar Refractivity: 48.8969 cm^3
• Polarizability: 18.399357 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; >97%