5-(1-chloroethyl)-3-phenyl-4,5-dihydro-1,2-oxazole

• ChemBase ID: 243949
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: N1=C(CC(O1)C(Cl)C)c1ccccc1
• Canonical SMILES: CC(C1ON=C(C1)c1ccccc1)Cl
• InChI: InChI=1S/C11H12ClNO/c1-8(12)11-7-10(13-14-11)9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
• InChIKey: SWUWNDHGDIMKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628409
• PubChem SID: 164299859
• PubChem CID: 12384706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9878464
• LogD (pH = 7.4): 2.9973845
• Log P: 2.9975076
• Molar Refractivity: 56.3374 cm^3
• Polarizability: 22.032198 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.004

Product Information

• Purity: 95%