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

• ChemBase ID: 40927
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1c(cc2c(c1)nc(o2)CCC)[N+](=O)[O-]
• Canonical SMILES: CCCc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c1-2-3-10-11-8-5-4-7(12(13)14)6-9(8)15-10/h4-6H,2-3H2,1H3
• InChIKey: MQQPDIMYKKCHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-propyl-1,3-benzoxazole
• IUPAC Traditional name: 6-nitro-2-propyl-1,3-benzoxazole
• Synonyms: 6-Nitro-2-propyl-1,3-benzoxazole

Database IDs

• MDL Number: MFCD06659548
• PubChem SID: 162045690
• PubChem CID: 2763720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5280166
• LogD (pH = 7.4): 2.5280187
• Log P: 2.528019
• Molar Refractivity: 53.7164 cm^3
• Polarizability: 21.14668 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%