2-(chloromethyl)-5-(4-chlorophenyl)-4-methyl-1,3-oxazole

• ChemBase ID: 236005
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: n1c(c(oc1CCl)c1ccc(cc1)Cl)C
• Canonical SMILES: ClCc1nc(c(o1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C11H9Cl2NO/c1-7-11(15-10(6-12)14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
• InChIKey: RDYSXEWAVCFZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103565
• PubChem SID: 164291915
• PubChem CID: 43144205

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.878186
• LogD (pH = 7.4): 2.878187
• Log P: 2.8781872
• Molar Refractivity: 60.3713 cm^3
• Polarizability: 24.55317 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.18

Product Information

• Purity: 95%