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

• ChemBase ID: 292368
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [O-][N+](=O)c1c(cccc1)c1cocn1
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1cocn1
• InChI: InChI=1S/C9H6N2O3/c12-11(13)9-4-2-1-3-7(9)8-5-14-6-10-8/h1-6H
• InChIKey: DGQGIMSTNHUPGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 4-(2-nitrophenyl)-1,3-oxazole
• Synonyms: 4-(2-Nitrophenyl)oxazole

Database IDs

• CAS Number: 1126636-34-7
• PubChem SID: 180677899
• PubChem CID: 20398802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8881967
• LogD (pH = 7.4): 1.8881971
• Log P: 1.8881971
• Molar Refractivity: 47.8521 cm^3
• Polarizability: 19.138893 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%