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

• ChemBase ID: 242443
• Molecular Formular: C11H8Cl3NO
• Molecular Mass: 276.54632
• Monoisotopic Mass: 274.96714692
• SMILES: n1c(oc(c1)c1cc(c(cc1)Cl)Cl)C(Cl)C
• Canonical SMILES: CC(c1ncc(o1)c1ccc(c(c1)Cl)Cl)Cl
• InChI: InChI=1S/C11H8Cl3NO/c1-6(12)11-15-5-10(16-11)7-2-3-8(13)9(14)4-7/h2-6H,1H3
• InChIKey: CGRASENBOVUVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182485
• PubChem SID: 164298353
• PubChem CID: 43144272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9196246
• LogD (pH = 7.4): 3.9196258
• Log P: 3.9196258
• Molar Refractivity: 65.0785 cm^3
• Polarizability: 26.570004 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.339

Product Information

• Purity: 95%