2-(4-bromophenyl)-1,3-oxazole

• ChemBase ID: 117108
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(ncco1)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1ncco1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H
• InChIKey: LAPKDKRJQXERIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(4-bromophenyl)-1,3-oxazole
• Synonyms: 2-(4-bromophenyl)-1,3-oxazole; 2-(4-BROMO-PHENYL)-OXAZOLE

Database IDs

• CAS Number: 176961-50-5
• MDL Number: MFCD04973403
• PubChem SID: 162102457
• PubChem CID: 11075032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7086556
• LogD (pH = 7.4): 2.7086601
• Log P: 2.7086601
• Molar Refractivity: 59.4918 cm^3
• Polarizability: 19.361012 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.75

Product Information

• Purity: 95%; 98%