3-(chloromethyl)-5-(2-methylpropyl)-1,2-oxazole

• ChemBase ID: 37967
• Molecular Formular: C8H12ClNO
• Molecular Mass: 173.63998
• Monoisotopic Mass: 173.06074169
• SMILES: n1oc(cc1CCl)CC(C)C
• Canonical SMILES: ClCc1noc(c1)CC(C)C
• InChI: InChI=1S/C8H12ClNO/c1-6(2)3-8-4-7(5-9)10-11-8/h4,6H,3,5H2,1-2H3
• InChIKey: BGVAJYBLQVTTGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(2-methylpropyl)-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(2-methylpropyl)-1,2-oxazole
• Synonyms: 3-(Chloromethyl)-5-isobutylisoxazole

Database IDs

• CAS Number: 1142210-99-8
• MDL Number: MFCD09749407
• PubChem SID: 161001274
• PubChem CID: 25220787

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4601758
• LogD (pH = 7.4): 2.4601767
• Log P: 2.4601767
• Molar Refractivity: 45.668 cm^3
• Polarizability: 17.29101 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false