4-azido-2,3,5,6-tetrafluorobenzoic acid

• ChemBase ID: 71457
• Molecular Formular: C7HF4N3O2
• Molecular Mass: 235.0953528
• Monoisotopic Mass: 235.00048917
• SMILES: c1(c(c(c(c(F)c1N=[N+]=[N-])F)C(=O)O)F)F
• Canonical SMILES: [N-]=[N+]=Nc1c(F)c(F)c(c(c1F)F)C(=O)O
• InChI: InChI=1S/C7HF4N3O2/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h(H,15,16)
• InChIKey: IOJFHZXQSLNAQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-azido-2,3,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 4-azido-2,3,5,6-tetrafluorobenzoic acid
• Synonyms: 4-Azido-2,3,5,6-tetrafluorobenzoic acid

Database IDs

• CAS Number: 122590-77-6
• MDL Number: MFCD00467436
• PubChem SID: 162037046
• PubChem CID: 2762578

CALCULATED PROPERTIES

• Acid pKa: 2.0681734
• LogD (pH = 5.5): -0.6690791
• LogD (pH = 7.4): -1.0147169
• Log P: 2.622006
• Molar Refractivity: 44.4674 cm^3
• Polarizability: 14.625673 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT