5-(4-nitrophenyl)-1,2-oxazole

• ChemBase ID: 10283
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1cc(on1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccno1
• InChI: InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-6-10-14-9/h1-6H
• InChIKey: FVRVKMWZTNJREY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-nitrophenyl)-1,2-oxazole
• Synonyms: 5-(4-Nitrophenyl)isoxazole; 5-(4-nitrophenyl)-1,2-oxazole

Database IDs

• CAS Number: 3383-42-4
• MDL Number: MFCD02183547
• PubChem SID: 160973590
• PubChem CID: 2737065

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8449999
• LogD (pH = 7.4): 1.8450018
• Log P: 1.8450019
• Molar Refractivity: 49.8384 cm^3
• Polarizability: 19.136185 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.028

Safety Information

• TSCA Listed: false

Product Information

• Purity: 95%; 97%