5-(3-bromophenyl)-1,2-oxazole

• ChemBase ID: 10249
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1cnoc1c1cccc(c1)Br
• Canonical SMILES: Brc1cccc(c1)c1ccno1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
• InChIKey: RVTONCSWDXJDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(3-bromophenyl)-1,2-oxazole
• Synonyms: 5-(3-Bromophenyl)isoxazole; 5-(3-Bromophenyl)isoxazole; 5-(3-溴苯基)异噁唑

Database IDs

• CAS Number: 7064-33-7
• MDL Number: MFCD02183531
• PubChem SID: 160973556
• PubChem CID: 2735607

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.673768
• LogD (pH = 7.4): 2.6737702
• Log P: 2.6737704
• Molar Refractivity: 50.1365 cm^3
• Polarizability: 19.994991 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 98%