5-(2,4-difluorophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71782
• Molecular Formular: C12H8F2O4
• Molecular Mass: 254.1863264
• Monoisotopic Mass: 254.03906518
• SMILES: o1c(ccc1C(=O)O)COc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H8F2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: LANXWLNRDPXBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2,4-Difluorophenoxy)methyl]-2-furoic acid; 5-(2,4-difluorophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD03421872
• PubChem SID: 162103740
• PubChem CID: 4715124

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10412103
• LogD (pH = 7.4): -0.9963495
• Log P: 2.463282
• Molar Refractivity: 57.0912 cm^3
• Polarizability: 21.25667 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.023

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%