2-(1-chloroethyl)-5-phenyl-1,3-oxazole

• ChemBase ID: 275280
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: n1c(oc(c1)c1ccccc1)C(Cl)C
• Canonical SMILES: CC(c1ncc(o1)c1ccccc1)Cl
• InChI: InChI=1S/C11H10ClNO/c1-8(12)11-13-7-10(14-11)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: RVYHBDYRUCDABI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182446
• PubChem SID: 164331190
• PubChem CID: 21780408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7115352
• LogD (pH = 7.4): 2.7115364
• Log P: 2.7115364
• Molar Refractivity: 55.4689 cm^3
• Polarizability: 22.75922 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%