5-methyl-2-(2-nitrophenyl)-1,3-oxazole

• ChemBase ID: 75773
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: n1c(c2c(cccc2)[N+](=O)[O-])oc(c1)C
• Canonical SMILES: Cc1cnc(o1)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3/c1-7-6-11-10(15-7)8-4-2-3-5-9(8)12(13)14/h2-6H,1H3
• InChIKey: CJAARHWYECEAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(2-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 5-methyl-2-(2-nitrophenyl)-1,3-oxazole
• Synonyms: 2-(5-Methyl-1,3-oxazol-2-yl)nitrobenzene; 5-Methyl-2-(2-nitrophenyl)-1,3-oxazole; 5-Methyl-2-(2-nitrophenyl)oxazole

Database IDs

• CAS Number: 52829-70-6
• MDL Number: MFCD09801026
• PubChem SID: 162040691
• PubChem CID: 26370127

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0794475
• LogD (pH = 7.4): 2.079453
• Log P: 2.079453
• Molar Refractivity: 63.3392 cm^3
• Polarizability: 20.245205 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold

Product Information

• Purity: 95+%