2,3,4-trifluoro-5-nitrobenzoic acid

• ChemBase ID: 100312
• Molecular Formular: C7H2F3NO4
• Molecular Mass: 221.0902896
• Monoisotopic Mass: 220.99359221
• SMILES: OC(=O)c1c(c(c(c(c1)[N+](=O)[O-])F)F)F
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(c(c1F)F)F
• InChI: InChI=1S/C7H2F3NO4/c8-4-2(7(12)13)1-3(11(14)15)5(9)6(4)10/h1H,(H,12,13)
• InChIKey: BCMIOBTWFPSPJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluoro-5-nitrobenzoic acid
• IUPAC Traditional name: 2,3,4-trifluoro-5-nitrobenzoic acid
• Synonyms: 5-Nitro-2,3,4-trifluorobenzoic acid; 2,3,4-Trifluoro-5-nitrobenzoic acid

Database IDs

• CAS Number: 197520-71-1
• MDL Number: MFCD09753762
• PubChem SID: 162087831
• PubChem CID: 15871241

CALCULATED PROPERTIES

• Acid pKa: 2.5953298
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8138352
• LogD (pH = 7.4): -1.5081011
• Log P: 1.9989188
• Molar Refractivity: 40.2839 cm^3
• Polarizability: 14.395932 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%