5-(2-fluorophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 28553
• Molecular Formular: C12H9FO4
• Molecular Mass: 236.1958632
• Monoisotopic Mass: 236.04848699
• SMILES: c1(oc(cc1)COc1c(F)cccc1)C(=O)O
• Canonical SMILES: Fc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9FO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: BKCYPRWSYNQSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-fluorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2-Fluorophenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD06803141
• PubChem SID: 160991860
• PubChem CID: 4640586

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.03858091
• LogD (pH = 7.4): -1.1390514
• Log P: 2.3205802
• Molar Refractivity: 56.8748 cm^3
• Polarizability: 21.433289 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.112363
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%