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

• ChemBase ID: 37960
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: n1oc(cc1CCl)C(C)C
• Canonical SMILES: ClCc1noc(c1)C(C)C
• InChI: InChI=1S/C7H10ClNO/c1-5(2)7-3-6(4-8)9-10-7/h3,5H,4H2,1-2H3
• InChIKey: UGAJDIZLJMKLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(propan-2-yl)-1,2-oxazole
• IUPAC Traditional name: 3-(chloromethyl)-5-isopropyl-1,2-oxazole
• Synonyms: 3-(Chloromethyl)-5-isopropylisoxazole

Database IDs

• CAS Number: 1018128-18-1
• MDL Number: MFCD09859196
• PubChem SID: 161001267
• PubChem CID: 25220785

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0935607
• LogD (pH = 7.4): 2.0935616
• Log P: 2.0935616
• Molar Refractivity: 40.99 cm^3
• Polarizability: 15.463017 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false