5-(3-bromophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 259736
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: c1(oc(cc1)COc1cc(Br)ccc1)C(=O)O
• Canonical SMILES: Brc1cccc(c1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9BrO4/c13-8-2-1-3-9(6-8)16-7-10-4-5-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: VFNLEKRTYGTCFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-bromophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(3-bromophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803154
• PubChem SID: 164315646
• PubChem CID: 4683145

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: 24.601286 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 3.751

Product Information

• Purity: 95%