5-amino-2,3,4-trifluorobenzoic acid

• ChemBase ID: 815453
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(C(=O)O)c(c(c(c(c1)N)F)F)F
• Canonical SMILES: OC(=O)c1cc(N)c(c(c1F)F)F
• InChI: InChI=1S/C7H4F3NO2/c8-4-2(7(12)13)1-3(11)5(9)6(4)10/h1H,11H2,(H,12,13)
• InChIKey: LXBTXBZKLHORRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2,3,4-trifluorobenzoic acid
• IUPAC Traditional name: 5-amino-2,3,4-trifluorobenzoic acid
• Synonyms: 5-amino-2,3,4-trifluorobenzoic acid

Database IDs

• CAS Number: 203916-57-8

CALCULATED PROPERTIES

• Acid pKa: 3.848563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42587695
• LogD (pH = 7.4): -2.0096822
• Log P: 1.2300086
• Molar Refractivity: 38.6638 cm^3
• Polarizability: 13.37052 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%