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

• ChemBase ID: 288311
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: O=[N+](c1ccc(c2cocn2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1cocn1
• InChI: InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-5-14-6-10-9/h1-6H
• InChIKey: STSISQMFQWBGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13382-61-1
• PubChem SID: 180673842
• PubChem CID: 14567797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8881966
• LogD (pH = 7.4): 1.8881971
• Log P: 1.8881971
• Molar Refractivity: 47.8521 cm^3
• Polarizability: 19.130596 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%