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

• ChemBase ID: 117107
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: c1(ncco1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1ncco1
• InChI: InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-11-4-5-12-9/h1-6H
• InChIKey: YLPWYXWXKUAHPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 243455-57-4; 885274-35-1
• MDL Number: MFCD04973404
• PubChem SID: 162101924
• PubChem CID: 40427168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7086558
• LogD (pH = 7.4): 2.7086601
• Log P: 2.7086601
• Molar Refractivity: 59.4918 cm^3
• Polarizability: 19.361809 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.787

Product Information

• Purity: 95%; 98%