5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole

• ChemBase ID: 41660
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: n1c(cc(o1)CCl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CCl
• InChI: InChI=1S/C11H10ClNO2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7H2,1H3
• InChIKey: UAVKQZLQYPVICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-methoxyphenyl)-1,2-oxazole
• Synonyms: 5-(Chloromethyl)-3-(4-methoxyphenyl)isoxazole

Database IDs

• CAS Number: 325744-41-0
• MDL Number: MFCD01935948
• PubChem SID: 162046423
• PubChem CID: 2764058

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7204385
• LogD (pH = 7.4): 2.720439
• Log P: 2.720439
• Molar Refractivity: 58.4718 cm^3
• Polarizability: 23.431942 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%