methyl 4-(furan-2-yl)benzoate

• ChemBase ID: 91732
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: o1c(ccc1)c1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C12H10O3/c1-14-12(13)10-6-4-9(5-7-10)11-3-2-8-15-11/h2-8H,1H3
• InChIKey: HKQMVHPPFPRKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(furan-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(furan-2-yl)benzoate
• Synonyms: Methyl 4-(2-Furyl)benzoate

Database IDs

• CAS Number: 53355-25-25-2
• MDL Number: MFCD04039127
• PubChem SID: 162078431
• PubChem CID: 4304097

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6841948
• LogD (pH = 7.4): 2.6841948
• Log P: 2.6841948
• Molar Refractivity: 55.6104 cm^3
• Polarizability: 22.565653 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant