2-chloro-4-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 813736
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: o1c(nc(c1)C(C)C)Cl
• Canonical SMILES: CC(c1coc(n1)Cl)C
• InChI: InChI=1S/C6H8ClNO/c1-4(2)5-3-9-6(7)8-5/h3-4H,1-2H3
• InChIKey: BWGOWFAWFJOIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 2-chloro-4-isopropyl-1,3-oxazole
• Synonyms: 2-chloro-4-isopropyloxazole

Database IDs

• CAS Number: 1060816-16-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2040439
• LogD (pH = 7.4): 2.2040439
• Log P: 2.2040439
• Molar Refractivity: 35.5862 cm^3
• Polarizability: 13.827839 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%