5-(trichloromethyl)-4,5-dihydro-1,2-oxazole-3,5-diol

• ChemBase ID: 803972
• Molecular Formular: C4H4Cl3NO3
• Molecular Mass: 220.43846
• Monoisotopic Mass: 218.92567603
• SMILES: O1N=C(CC1(O)C(Cl)(Cl)Cl)O
• Canonical SMILES: ClC(C1(O)ON=C(C1)O)(Cl)Cl
• InChI: InChI=1S/C4H4Cl3NO3/c5-4(6,7)3(10)1-2(9)8-11-3/h10H,1H2,(H,8,9)
• InChIKey: KAGSQJDUBUSCMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trichloromethyl)-4,5-dihydro-1,2-oxazole-3,5-diol
• IUPAC Traditional name: 5-(trichloromethyl)-4H-1,2-oxazole-3,5-diol
• Synonyms: 5-(TRICHLOROMETHYL)-4,5-DIHYDROISOXAZOLE-3,5-DIOL

Database IDs

• CAS Number: 639815-71-7

CALCULATED PROPERTIES

• Acid pKa: 2.3922524
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.461404
• LogD (pH = 7.4): -1.9755021
• Log P: 1.5476756
• Molar Refractivity: 40.4668 cm^3
• Polarizability: 16.086432 Å^3
• Polar Surface Area: 62.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%