4-(chloromethyl)-2-(4-ethoxyphenyl)-1,3-oxazole

• ChemBase ID: 240977
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: n1c(occ1CCl)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1occ(n1)CCl
• InChI: InChI=1S/C12H12ClNO2/c1-2-15-11-5-3-9(4-6-11)12-14-10(7-13)8-16-12/h3-6,8H,2,7H2,1H3
• InChIKey: GYMFXJDUERCVIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12816561
• PubChem SID: 164296887
• PubChem CID: 56658623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8077571
• LogD (pH = 7.4): 2.807758
• Log P: 2.807758
• Molar Refractivity: 72.4255 cm^3
• Polarizability: 24.60353 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 3.029

Product Information

• Purity: 95%