[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methanol

• ChemBase ID: 798433
• Molecular Formular: C13H13Cl2NO2
• Molecular Mass: 286.15382
• Monoisotopic Mass: 285.03233402
• SMILES: C(O)c1c(noc1C(C)C)c1c(cccc1Cl)Cl
• Canonical SMILES: OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C
• InChI: InChI=1S/C13H13Cl2NO2/c1-7(2)13-8(6-17)12(16-18-13)11-9(14)4-3-5-10(11)15/h3-5,7,17H,6H2,1-2H3
• InChIKey: QKFSDLYZZTWMQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methanol
• IUPAC Traditional name: [3-(2,6-dichlorophenyl)-5-isopropyl-1,2-oxazol-4-yl]methanol
• Synonyms: (3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methanol

Database IDs

• CAS Number: 278597-30-1

CALCULATED PROPERTIES

• Acid pKa: 14.36331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8986623
• LogD (pH = 7.4): 3.898663
• Log P: 3.898663
• Molar Refractivity: 72.835 cm^3
• Polarizability: 28.946005 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%