2-amino-3,5,6-trifluorobenzoic acid

• ChemBase ID: 807644
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(C(=O)O)c(c(cc(c1F)F)F)N
• Canonical SMILES: OC(=O)c1c(N)c(F)cc(c1F)F
• InChI: InChI=1S/C7H4F3NO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
• InChIKey: QRLTYMNXVLKLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,5,6-trifluorobenzoic acid
• IUPAC Traditional name: 2-amino-3,5,6-trifluorobenzoic acid
• Synonyms: 2-AMINO-3,5,6-TRIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 153704-09-7

CALCULATED PROPERTIES

• Acid pKa: 3.1717186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42382336
• LogD (pH = 7.4): -1.5702777
• Log P: 1.8800086
• Molar Refractivity: 38.6638 cm^3
• Polarizability: 13.374435 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%