5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole

• ChemBase ID: 235843
• Molecular Formular: C12H14ClNO
• Molecular Mass: 223.69866
• Monoisotopic Mass: 223.07639175
• SMILES: N1=C(CC(O1)CCl)CCc1ccccc1
• Canonical SMILES: ClCC1ON=C(C1)CCc1ccccc1
• InChI: InChI=1S/C12H14ClNO/c13-9-12-8-11(14-15-12)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2
• InChIKey: UGFXMGYMHZERKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
• Synonyms: 5-(chloromethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole

Database IDs

• MDL Number: MFCD19665159
• PubChem SID: 164291753
• PubChem CID: 64157862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4258873
• LogD (pH = 7.4): 3.4351087
• Log P: 3.4352274
• Molar Refractivity: 60.9755 cm^3
• Polarizability: 23.808172 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.983

Product Information

• Purity: 95%