2-(chloromethyl)-5-(3-methoxyphenyl)-1,3-oxazole

• ChemBase ID: 282764
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(oc(nc1)CCl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cnc(o1)CCl
• InChI: InChI=1S/C11H10ClNO2/c1-14-9-4-2-3-8(5-9)10-7-13-11(6-12)15-10/h2-5,7H,6H2,1H3
• InChIKey: FDQKSUGLWHWEAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(3-methoxyphenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(3-methoxyphenyl)-1,3-oxazole
• Synonyms: 2-(chloromethyl)-5-(3-methoxyphenyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD09835620
• PubChem SID: 180668295
• PubChem CID: 43144175

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.9850997
• LogD (pH = 7.4): 1.985101
• Log P: 1.985101
• Molar Refractivity: 57.4382 cm^3
• Polarizability: 23.436249 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%