3-amino-4-(2,2,2-trifluoroethoxy)benzoic acid

• ChemBase ID: 272008
• Molecular Formular: C9H8F3NO3
• Molecular Mass: 235.1599296
• Monoisotopic Mass: 235.04562778
• SMILES: C(COc1c(cc(C(=O)O)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1OCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C9H8F3NO3/c10-9(11,12)4-16-7-2-1-5(8(14)15)3-6(7)13/h1-3H,4,13H2,(H,14,15)
• InChIKey: VUNBQAMLJWERBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(2,2,2-trifluoroethoxy)benzoic acid
• IUPAC Traditional name: 3-amino-4-(2,2,2-trifluoroethoxy)benzoic acid
• Synonyms: 3-amino-4-(2,2,2-trifluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD12812056
• PubChem SID: 164327918
• PubChem CID: 50989655

CALCULATED PROPERTIES

• Acid pKa: 5.047981
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0055596
• LogD (pH = 7.4): -0.7364469
• Log P: 1.5993277
• Molar Refractivity: 49.9279 cm^3
• Polarizability: 17.787548 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.995

Product Information

• Purity: 95%