3-(3-carboxy-5-fluorophenyl)-5-nitrobenzoic acid

• ChemBase ID: 290267
• Molecular Formular: C14H8FNO6
• Molecular Mass: 305.2148232
• Monoisotopic Mass: 305.0335652
• SMILES: O=C(c1cc(c2cc(F)cc(C(=O)O)c2)cc([N+](=O)[O-])c1)O
• Canonical SMILES: Fc1cc(cc(c1)c1cc(cc(c1)[N+](=O)[O-])C(=O)O)C(=O)O
• InChI: InChI=1S/C14H8FNO6/c15-11-3-7(1-9(4-11)13(17)18)8-2-10(14(19)20)6-12(5-8)16(21)22/h1-6H,(H,17,18)(H,19,20)
• InChIKey: QUQDVFDWNGGIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-carboxy-5-fluorophenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 3-(3-carboxy-5-fluorophenyl)-5-nitrobenzoic acid
• Synonyms: 5-Fluoro-5'-nitro-[1,1'-biphenyl]-3,3'-dicarboxylic acid

Database IDs

• CAS Number: 1261898-31-0
• PubChem SID: 180675798
• PubChem CID: 53227359

CALCULATED PROPERTIES

• Acid pKa: 3.2155616
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8889573
• LogD (pH = 7.4): -3.69837
• Log P: 3.0183232
• Molar Refractivity: 72.2435 cm^3
• Polarizability: 27.605724 Å^3
• Polar Surface Area: 117.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%