2-butyl-6-nitro-1,3-benzoxazole

• ChemBase ID: 42248
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1c(cc2c(c1)nc(o2)CCCC)[N+](=O)[O-]
• Canonical SMILES: CCCCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O3/c1-2-3-4-11-12-9-6-5-8(13(14)15)7-10(9)16-11/h5-7H,2-4H2,1H3
• InChIKey: ZEVHKNJYRVOCBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-6-nitro-1,3-benzoxazole
• Synonyms: 2-Butyl-6-nitro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD05663809
• PubChem SID: 162047011
• PubChem CID: 2764330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9725852
• LogD (pH = 7.4): 2.9725876
• Log P: 2.9725876
• Molar Refractivity: 58.3174 cm^3
• Polarizability: 22.982962 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19 - 20 °C; 19-20°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%