methyl 3-(5-formylfuran-2-yl)benzoate

• ChemBase ID: 57398
• Molecular Formular: C13H10O4
• Molecular Mass: 230.2161
• Monoisotopic Mass: 230.0579088
• SMILES: o1c(ccc1c1cccc(c1)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccc(c1)c1ccc(o1)C=O
• InChI: InChI=1S/C13H10O4/c1-16-13(15)10-4-2-3-9(7-10)12-6-5-11(8-14)17-12/h2-8H,1H3
• InChIKey: MMFJUCGRDCLMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-formylfuran-2-yl)benzoate
• IUPAC Traditional name: methyl 3-(5-formylfuran-2-yl)benzoate
• Synonyms: Methyl 3-(5-formyl-2-furyl)benzoate

Database IDs

• CAS Number: 591723-69-2
• MDL Number: MFCD04084793
• PubChem SID: 162062161
• PubChem CID: 3452619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3166983
• LogD (pH = 7.4): 2.3166983
• Log P: 2.3166983
• Molar Refractivity: 62.0719 cm^3
• Polarizability: 24.464748 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