6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid

• ChemBase ID: 118068
• Molecular Formular: C9H4F3NO3
• Molecular Mass: 231.1281696
• Monoisotopic Mass: 231.01432765
• SMILES: c1(c2c(no1)cc(C(F)(F)F)cc2)C(=O)O
• Canonical SMILES: OC(=O)c1onc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO3/c10-9(11,12)4-1-2-5-6(3-4)13-16-7(5)8(14)15/h1-3H,(H,14,15)
• InChIKey: WILVLFLFYQJSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)-2,1-benzoxazole-3-carboxylic acid
• Synonyms: 6-(trifluoromethyl)-2,1-benzisoxazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD16653369
• PubChem SID: 162090227
• PubChem CID: 45496739

CALCULATED PROPERTIES

• Acid pKa: 2.8785856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40331557
• LogD (pH = 7.4): -1.3188008
• Log P: 2.1685507
• Molar Refractivity: 46.6856 cm^3
• Polarizability: 17.552984 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.00376

Product Information

• Purity: 95+%