3-formylphenyl furan-2-carboxylate

• ChemBase ID: 26111
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: C(=O)(c1occc1)Oc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OC(=O)c1ccco1
• InChI: InChI=1S/C12H8O4/c13-8-9-3-1-4-10(7-9)16-12(14)11-5-2-6-15-11/h1-8H
• InChIKey: RYAKMEKANPHRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formylphenyl furan-2-carboxylate
• IUPAC Traditional name: 3-formylphenyl furan-2-carboxylate
• Synonyms: 3-Formylphenyl 2-furoate

Database IDs

• MDL Number: MFCD01077801
• PubChem SID: 160989418
• PubChem CID: 565183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4074302
• LogD (pH = 7.4): 2.4074302
• Log P: 2.4074302
• Molar Refractivity: 56.8358 cm^3
• Polarizability: 21.281668 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false