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

• ChemBase ID: 42496
• Molecular Formular: C9H7ClN2O3
• Molecular Mass: 226.61648
• Monoisotopic Mass: 226.01451977
• SMILES: c1(c(cc2c(c1)nc(o2)CC)[N+](=O)[O-])Cl
• Canonical SMILES: CCc1nc2c(o1)cc(c(c2)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H7ClN2O3/c1-2-9-11-6-3-5(10)7(12(13)14)4-8(6)15-9/h3-4H,2H2,1H3
• InChIKey: XWNQCLWNVOJDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethyl-6-nitro-1,3-benzoxazole
• IUPAC Traditional name: 5-chloro-2-ethyl-6-nitro-1,3-benzoxazole
• Synonyms: 5-Chloro-2-ethyl-6-nitro-1,3-benzoxazole

Database IDs

• MDL Number: MFCD05663829
• PubChem SID: 162047259
• PubChem CID: 2764456

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6874921
• LogD (pH = 7.4): 2.6874948
• Log P: 2.6874948
• Molar Refractivity: 53.9202 cm^3
• Polarizability: 21.271992 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%