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

• ChemBase ID: 252187
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: n1c(cc(o1)CBr)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CBr
• InChI: InChI=1S/C11H10BrNO2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7H2,1H3
• InChIKey: QDQMLRXNRCWYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 196877-76-6
• MDL Number: MFCD06738487
• PubChem SID: 164308097
• PubChem CID: 9207786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9059336
• LogD (pH = 7.4): 2.905934
• Log P: 2.905934
• Molar Refractivity: 61.4553 cm^3
• Polarizability: 24.274029 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 3.026

Product Information

• Purity: 95%; 98%