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

• ChemBase ID: 93894
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: OC(=O)c1c(c(c(c(c1)F)F)N)F
• Canonical SMILES: OC(=O)c1cc(F)c(c(c1F)N)F
• InChI: InChI=1S/C7H4F3NO2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,11H2,(H,12,13)
• InChIKey: NVWVZPFPZJYLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4,5-trifluorobenzoic acid
• IUPAC Traditional name: 3-amino-2,4,5-trifluorobenzoic acid
• Synonyms: 3-Amino-2,4,5-trifluorobenzoic acid 97%

Database IDs

• CAS Number: 119385-80-7
• MDL Number: MFCD00077453
• PubChem SID: 162080549
• PubChem CID: 2735946

CALCULATED PROPERTIES

• Acid pKa: 3.8367505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4367006
• LogD (pH = 7.4): -2.0151105
• Log P: 1.2300086
• Molar Refractivity: 38.6638 cm^3
• Polarizability: 13.373855 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant