3-ethoxy-5-(trichloromethyl)-4,5-dihydro-1,2-oxazol-5-ol

• ChemBase ID: 803971
• Molecular Formular: C6H8Cl3NO3
• Molecular Mass: 248.49162
• Monoisotopic Mass: 246.95697616
• SMILES: O1N=C(CC1(O)C(Cl)(Cl)Cl)OCC
• Canonical SMILES: CCOC1=NOC(C1)(O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H8Cl3NO3/c1-2-12-4-3-5(11,13-10-4)6(7,8)9/h11H,2-3H2,1H3
• InChIKey: VQUGUNHKTRLROF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-5-(trichloromethyl)-4,5-dihydro-1,2-oxazol-5-ol
• IUPAC Traditional name: 3-ethoxy-5-(trichloromethyl)-4H-1,2-oxazol-5-ol
• Synonyms: 5-(TRICHLOROMETHYL)-3-ETHOXY-4,5-DIHYDROISOXAZOL-5-OL

Database IDs

• CAS Number: 639815-70-6

CALCULATED PROPERTIES

• Acid pKa: 8.744408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0170624
• LogD (pH = 7.4): 1.9981116
• Log P: 2.0173109
• Molar Refractivity: 49.9666 cm^3
• Polarizability: 19.709358 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%