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

• ChemBase ID: 66676
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: o1c(ncc1)c1c(cccc1)Br
• Canonical SMILES: Brc1ccccc1c1ncco1
• InChI: InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9-11-5-6-12-9/h1-6H
• InChIKey: KEVAWXLTQKEUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92346-48-0
• MDL Number: MFCD08234434
• PubChem SID: 162032413
• PubChem CID: 45789700

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.708657
• LogD (pH = 7.4): 2.7086601
• Log P: 2.7086601
• Molar Refractivity: 59.4918 cm^3
• Polarizability: 19.36629 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.748

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%