methyl 4-(5-methylfuran-2-yl)benzoate

• ChemBase ID: 91752
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: o1c(ccc1C)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C13H12O3/c1-9-3-8-12(16-9)10-4-6-11(7-5-10)13(14)15-2/h3-8H,1-2H3
• InChIKey: FJPNKLXXHWBEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-methylfuran-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-methylfuran-2-yl)benzoate
• Synonyms: Methyl 4-(5-methylfur-2-yl)benzoate

Database IDs

• MDL Number: MFCD04039142
• PubChem SID: 162078451
• PubChem CID: 5219873

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8837562
• LogD (pH = 7.4): 2.8837562
• Log P: 2.8837562
• Molar Refractivity: 60.7601 cm^3
• Polarizability: 24.330517 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant