5-(phenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 33079
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(oc(cc1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1ccccc1
• InChI: InChI=1S/C12H10O4/c13-12(14)11-7-6-10(16-11)8-15-9-4-2-1-3-5-9/h1-7H,8H2,(H,13,14)
• InChIKey: KPSLIMYRDNBEGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(phenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(Phenoxymethyl)-2-furoic acid; 5-(phenoxymethyl)furan-2-carboxylic acid

Database IDs

• CAS Number: 91368-74-0
• MDL Number: MFCD01957960
• PubChem SID: 160996386
• PubChem CID: 580491

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18128265
• LogD (pH = 7.4): -1.2817534
• Log P: 2.1778784
• Molar Refractivity: 56.6584 cm^3
• Polarizability: 21.66988 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 2.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%