5-(4-bromophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 259737
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: c1(oc(cc1)COc1ccc(Br)cc1)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9BrO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: OPOBLZKJGHHTAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(4-bromophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD03074462
• PubChem SID: 164315647
• PubChem CID: 4431041

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58747
• LogD (pH = 7.4): -0.5130007
• Log P: 2.946631
• Molar Refractivity: 64.2812 cm^3
• Polarizability: 24.600983 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%