5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid

• ChemBase ID: 93049
• Molecular Formular: C12H6BrF3O3
• Molecular Mass: 335.0734496
• Monoisotopic Mass: 333.94524071
• SMILES: o1c(cc(c1C(F)(F)F)C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cc(c(o1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C12H6BrF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
• InChIKey: CCKZULNPDWAPMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid
• Synonyms: 5-(4-Bromophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid; 5-(4-bromophenyl)-2-(trifluoromethyl)-3-furoic acid

Database IDs

• CAS Number: 229957-02-2
• MDL Number: MFCD01313498
• PubChem SID: 162079747
• PubChem CID: 2736360

CALCULATED PROPERTIES

• Acid pKa: 4.179666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5669546
• LogD (pH = 7.4): 0.8577143
• Log P: 3.904903
• Molar Refractivity: 64.3153 cm^3
• Polarizability: 24.726332 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201-203°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%