4-formyl-2-methoxyphenyl furan-2-carboxylate

• ChemBase ID: 26141
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: C(=O)(c1occc1)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C13H10O5/c1-16-12-7-9(8-14)4-5-10(12)18-13(15)11-3-2-6-17-11/h2-8H,1H3
• InChIKey: KSOOHBRTOATAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-methoxyphenyl furan-2-carboxylate
• IUPAC Traditional name: 4-formyl-2-methoxyphenyl furan-2-carboxylate
• Synonyms: Furan-2-carboxylic acid 4-formyl-2-methoxy-phenyl ester; 4-Formyl-2-methoxyphenyl 2-furoate

Database IDs

• MDL Number: MFCD01005855
• PubChem SID: 160989448
• PubChem CID: 703199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.249759
• LogD (pH = 7.4): 2.249759
• Log P: 2.249759
• Molar Refractivity: 63.299 cm^3
• Polarizability: 23.830185 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%