3-tert-butyl-5-(chloromethyl)-1,2-oxazole

• ChemBase ID: 814242
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: o1nc(cc1CCl)C(C)(C)C
• Canonical SMILES: ClCc1onc(c1)C(C)(C)C
• InChI: InChI=1S/C8H12ClNO/c1-8(2,3)7-4-6(5-9)11-10-7/h4H,5H2,1-3H3
• InChIKey: LINYIIJIYSUIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-5-(chloromethyl)-1,2-oxazole
• IUPAC Traditional name: 3-tert-butyl-5-(chloromethyl)-1,2-oxazole
• Synonyms: 3-tert-butyl-5-(chloromethyl)isoxazole

Database IDs

• CAS Number: 69602-60-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7759392
• LogD (pH = 7.4): 2.775941
• Log P: 2.7759411
• Molar Refractivity: 45.5383 cm^3
• Polarizability: 17.288471 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%