2-chloro-5-(propan-2-yl)-1,3-oxazole

• ChemBase ID: 813738
• Molecular Formular: C6H8ClNO
• Molecular Mass: 145.58682
• Monoisotopic Mass: 145.02944156
• SMILES: o1c(ncc1C(C)C)Cl
• Canonical SMILES: CC(c1cnc(o1)Cl)C
• InChI: InChI=1S/C6H8ClNO/c1-4(2)5-3-8-6(7)9-5/h3-4H,1-2H3
• InChIKey: LUSKSKISXBFLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 2-chloro-5-isopropyl-1,3-oxazole
• Synonyms: 2-chloro-5-isopropyloxazole

Database IDs

• CAS Number: 1060816-24-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9162079
• LogD (pH = 7.4): 1.916208
• Log P: 1.916208
• Molar Refractivity: 35.9386 cm^3
• Polarizability: 13.824272 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%