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

• ChemBase ID: 252188
• Molecular Formular: C11H10BrNO2
• Molecular Mass: 268.1066
• Monoisotopic Mass: 266.98949057
• SMILES: c1(noc(c1)CBr)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(c1)CBr
• InChI: InChI=1S/C11H10BrNO2/c1-14-11-5-3-2-4-9(11)10-6-8(7-12)15-13-10/h2-6H,7H2,1H3
• InChIKey: RFAJCMXDKDXRQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06738512
• PubChem SID: 164308098
• PubChem CID: 16227114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9059339
• LogD (pH = 7.4): 2.905934
• Log P: 2.905934
• Molar Refractivity: 61.4553 cm^3
• Polarizability: 24.281044 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%; 98%