5-(4-bromo-2-chlorophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 283865
• Molecular Formular: C12H8BrClO4
• Molecular Mass: 331.54652
• Monoisotopic Mass: 329.92944842
• SMILES: c1(oc(cc1)COc1c(cc(cc1)Br)Cl)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)Cl)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H8BrClO4/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: GMUGPBYRNBSZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421868
• PubChem SID: 180669396
• PubChem CID: 17024633

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1915146
• LogD (pH = 7.4): 0.09104391
• Log P: 3.5506756
• Molar Refractivity: 69.086 cm^3
• Polarizability: 26.601564 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.283

Product Information

• Purity: 95%