2-(1-chloroethyl)-5-(4-chlorophenyl)-1,3-oxazole

• ChemBase ID: 242435
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: n1c(oc(c1)c1ccc(cc1)Cl)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1cnc(o1)C(Cl)C
• InChI: InChI=1S/C11H9Cl2NO/c1-7(12)11-14-6-10(15-11)8-2-4-9(13)5-3-8/h2-7H,1H3
• InChIKey: XKCNPRPSWNAOPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182480
• PubChem SID: 164298345
• PubChem CID: 43144267

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.31558
• LogD (pH = 7.4): 3.315581
• Log P: 3.315581
• Molar Refractivity: 60.2737 cm^3
• Polarizability: 24.631828 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.74

Product Information

• Purity: 95%