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

• ChemBase ID: 94151
• Molecular Formular: C7H2F3NO4
• Molecular Mass: 221.0902896
• Monoisotopic Mass: 220.99359221
• SMILES: OC(=O)c1c(c(c(c(c1)F)F)[N+](=O)[O-])F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)[N+](=O)[O-])F
• InChI: InChI=1S/C7H2F3NO4/c8-3-1-2(7(12)13)4(9)6(5(3)10)11(14)15/h1H,(H,12,13)
• InChIKey: ZFJAWLRXFKLNKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115549-15-0
• MDL Number: MFCD06658250
• PubChem SID: 162080806
• PubChem CID: 22608625

CALCULATED PROPERTIES

• Acid pKa: 2.6015184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8088344
• LogD (pH = 7.4): -1.5077872
• Log P: 1.9989188
• Molar Refractivity: 40.2839 cm^3
• Polarizability: 14.399364 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%