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

• ChemBase ID: 246372
• Molecular Formular: C7H10ClNO
• Molecular Mass: 159.6134
• Monoisotopic Mass: 159.04509163
• SMILES: c1(c(ocn1)C(C)C)CCl
• Canonical SMILES: ClCc1ncoc1C(C)C
• InChI: InChI=1S/C7H10ClNO/c1-5(2)7-6(3-8)9-4-10-7/h4-5H,3H2,1-2H3
• InChIKey: DPJVBURNZCORPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-(propan-2-yl)-1,3-oxazole
• IUPAC Traditional name: 4-(chloromethyl)-5-isopropyl-1,3-oxazole
• Synonyms: 4-(chloromethyl)-5-(propan-2-yl)-1,3-oxazole

Database IDs

• MDL Number: MFCD21809055
• PubChem SID: 164302282
• PubChem CID: 71683235

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6709033
• LogD (pH = 7.4): 1.6709076
• Log P: 1.6709077
• Molar Refractivity: 40.2574 cm^3
• Polarizability: 15.460612 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.53

Product Information

• Purity: 95%