methyl 3-phenylfuran-2-carboxylate

• ChemBase ID: 242993
• Molecular Formular: C12H10O3
• Molecular Mass: 202.206
• Monoisotopic Mass: 202.06299418
• SMILES: c1(c(cco1)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1occc1c1ccccc1
• InChI: InChI=1S/C12H10O3/c1-14-12(13)11-10(7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: NCUSDJQPBORFOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenylfuran-2-carboxylate
• IUPAC Traditional name: methyl 3-phenylfuran-2-carboxylate
• Synonyms: methyl 3-phenylfuran-2-carboxylate

Database IDs

• MDL Number: MFCD22578568
• PubChem SID: 164298903
• PubChem CID: 54104529

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: 22.575464 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%