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

• ChemBase ID: 142142
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: c1cc(ccc1c1ncco1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ncco1
• InChI: InChI=1S/C9H6N2O3/c12-11(13)8-3-1-7(2-4-8)9-10-5-6-14-9/h1-6H
• InChIKey: XHBVYYMFLQGIJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(4-nitrophenyl)-1,3-oxazole
• Synonyms: 2-(4-Nitrophenyl)oxazole; 2-(4-Nitrophenyl)oxazole; 2-(4-硝基苯基)噁唑

Database IDs

• CAS Number: 62882-08-0
• MDL Number: MFCD08276758
• PubChem SID: 162236372; 24882958
• PubChem CID: 10976276

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8798884
• LogD (pH = 7.4): 1.8798916
• Log P: 1.8798916
• Molar Refractivity: 58.1895 cm^3
• Polarizability: 18.480383 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H6N2O3

DETAILS

Sigma Aldrich - 638633

Packaging
1 g in glass bottle
Application
Reactant involved in synthesis of carbon-substituted iminium salts and investigations of its synthetic applications1