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

• ChemBase ID: 115255
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(cc(no1)CCl)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)CCl
• InChI: InChI=1S/C11H10ClNO2/c1-14-10-4-2-3-8(5-10)11-6-9(7-12)13-15-11/h2-6H,7H2,1H3
• InChIKey: IVUMVFLYCYHAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805615
• PubChem SID: 162100474
• PubChem CID: 19623198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.41606
• LogD (pH = 7.4): 2.4160604
• Log P: 2.4160604
• Molar Refractivity: 58.3216 cm^3
• Polarizability: 23.438362 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.054

Product Information

• Purity: 95+%