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

• ChemBase ID: 239228
• Molecular Formular: C12H11Cl2NO
• Molecular Mass: 256.12784
• Monoisotopic Mass: 255.02176934
• SMILES: n1c(oc(c1C)c1ccc(cc1)Cl)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)c1oc(nc1C)C(Cl)C
• InChI: InChI=1S/C12H11Cl2NO/c1-7(13)12-15-8(2)11(16-12)9-3-5-10(14)6-4-9/h3-7H,1-2H3
• InChIKey: OWWRAHONSSZZNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11103574
• PubChem SID: 164295138
• PubChem CID: 43144257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4469504
• LogD (pH = 7.4): 3.4469514
• Log P: 3.4469514
• Molar Refractivity: 64.8652 cm^3
• Polarizability: 26.391483 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%