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

• ChemBase ID: 242931
• Molecular Formular: C11H8Cl3NO
• Molecular Mass: 276.54632
• Monoisotopic Mass: 274.96714692
• SMILES: c1(oc(nc1)C(Cl)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1cnc(o1)C(Cl)C
• InChI: InChI=1S/C11H8Cl3NO/c1-6(12)11-15-5-10(16-11)8-3-2-7(13)4-9(8)14/h2-6H,1H3
• InChIKey: IPLDDVLMUCMFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182473
• PubChem SID: 164298841
• PubChem CID: 43144259

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.919625
• LogD (pH = 7.4): 3.9196258
• Log P: 3.9196258
• Molar Refractivity: 65.0785 cm^3
• Polarizability: 26.557022 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.209

Product Information

• Purity: 95%