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

• ChemBase ID: 42247
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: c1(c(cc2c(c1)nc(o2)CCCC)[N+](=O)[O-])Cl
• Canonical SMILES: CCCCc1oc2c(n1)cc(c(c2)[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H11ClN2O3/c1-2-3-4-11-13-8-5-7(12)9(14(15)16)6-10(8)17-11/h5-6H,2-4H2,1H3
• InChIKey: LQMKZPJGVVIHSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05663808
• PubChem SID: 162047010
• PubChem CID: 2764329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5766296
• LogD (pH = 7.4): 3.5766323
• Log P: 3.5766323
• Molar Refractivity: 63.1222 cm^3
• Polarizability: 24.92762 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57 °C; 55-57°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%