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

• ChemBase ID: 40655
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: n1c(oc2c1ccc(c2)[N+](=O)[O-])CC
• Canonical SMILES: CCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O3/c1-2-9-10-7-4-3-6(11(12)13)5-8(7)14-9/h3-5H,2H2,1H3
• InChIKey: PCGXXJTVFLMTPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 2-ethyl-6-nitro-1,3-benzoxazole
• Synonyms: 2-Ethyl-6-nitro-1,3-benzoxazole

Database IDs

• CAS Number: 13243-39-5
• MDL Number: MFCD03791183
• PubChem SID: 162045418
• PubChem CID: 2763574

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0834477
• LogD (pH = 7.4): 2.08345
• Log P: 2.08345
• Molar Refractivity: 49.1154 cm^3
• Polarizability: 19.312153 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%