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

• ChemBase ID: 253955
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: n1c(occ1CCl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1occ(n1)CCl
• InChI: InChI=1S/C11H10ClNO2/c1-14-10-4-2-8(3-5-10)11-13-9(6-12)7-15-11/h2-5,7H,6H2,1H3
• InChIKey: UUZBMZDVUFFUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09403610
• PubChem SID: 164309865
• PubChem CID: 19958794

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4509492
• LogD (pH = 7.4): 2.4509501
• Log P: 2.4509501
• Molar Refractivity: 67.6769 cm^3
• Polarizability: 22.767128 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%