5-amino-2-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 272412
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: c1(C(=O)O)c(OCC(F)(F)F)ccc(c1)N
• Canonical SMILES: Nc1ccc(c(c1)C(=O)O)OCC(F)(F)F
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)4-16-7-2-1-5(13)3-6(7)8(14)15/h1-3H,4,13H2,(H,14,15)
• InChIKey: JIRYDRCXMNZPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 5-amino-2-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 5-amino-2-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12168743
• PubChem SID: 164328322
• PubChem CID: 43380014

CALCULATED PROPERTIES

• Acid pKa: 2.9526684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3687457
• LogD (pH = 7.4): -1.2472816
• Log P: 0.76391023
• Molar Refractivity: 49.9279 cm^3
• Polarizability: 17.78808 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%