7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol

• ChemBase ID: 798759
• Molecular Formular: C11H10F3NO2
• Molecular Mass: 245.1978096
• Monoisotopic Mass: 245.06636323
• SMILES: c12onc(c1ccc(c2CCC)O)C(F)(F)F
• Canonical SMILES: CCCc1c(O)ccc2c1onc2C(F)(F)F
• InChI: InChI=1S/C11H10F3NO2/c1-2-3-6-8(16)5-4-7-9(6)17-15-10(7)11(12,13)14/h4-5,16H,2-3H2,1H3
• InChIKey: BJSYJJPIXYENQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol
• IUPAC Traditional name: 7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-ol
• Synonyms: 3-trifluoromethyl-7-propyl-6-hydroxybenzisoxazole; 3-trifluoromethyl-7-propyl-6-hydroxybenzisoxazole

Database IDs

• CAS Number: 194608-88-3

CALCULATED PROPERTIES

• Acid pKa: 9.12391
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7192588
• LogD (pH = 7.4): 3.7112913
• Log P: 3.7193613
• Molar Refractivity: 55.6535 cm^3
• Polarizability: 21.03635 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%