5-tert-butyl-2-chloro-1,3-oxazole

• ChemBase ID: 813739
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: o1c(ncc1C(C)(C)C)Cl
• Canonical SMILES: CC(c1cnc(o1)Cl)(C)C
• InChI: InChI=1S/C7H10ClNO/c1-7(2,3)5-4-9-6(8)10-5/h4H,1-3H3
• InChIKey: BPAHMQKXCJCJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-2-chloro-1,3-oxazole
• IUPAC Traditional name: 5-tert-butyl-2-chloro-1,3-oxazole
• Synonyms: 5-tert-butyl-2-chlorooxazole

Database IDs

• CAS Number: 1060816-25-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2942088
• LogD (pH = 7.4): 2.294209
• Log P: 2.294209
• Molar Refractivity: 40.3367 cm^3
• Polarizability: 15.649948 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%