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

• ChemBase ID: 255357
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: c1(oc(nc1)CCl)C(C)(C)C
• Canonical SMILES: ClCc1ncc(o1)C(C)(C)C
• InChI: InChI=1S/C8H12ClNO/c1-8(2,3)6-5-10-7(4-9)11-6/h5H,4H2,1-3H3
• InChIKey: LUGZUJZYTRPEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 224441-73-0
• MDL Number: MFCD08236738
• PubChem SID: 164311267
• PubChem CID: 12968974

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0405998
• LogD (pH = 7.4): 2.0406032
• Log P: 2.0406032
• Molar Refractivity: 44.5047 cm^3
• Polarizability: 17.288883 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%; 98%