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

• ChemBase ID: 42494
• Molecular Formular: C7H3ClN2O3
• Molecular Mass: 198.56332
• Monoisotopic Mass: 197.98321965
• SMILES: c1(c(cc2c(c1)nco2)[N+](=O)[O-])Cl
• Canonical SMILES: [O-][N+](=O)c1cc2ocnc2cc1Cl
• InChI: InChI=1S/C7H3ClN2O3/c8-4-1-5-7(13-3-9-5)2-6(4)10(11)12/h1-3H
• InChIKey: KYZBUAFFLVOXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05663828
• PubChem SID: 162047257
• PubChem CID: 2764454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8638937
• LogD (pH = 7.4): 1.8638942
• Log P: 1.8638942
• Molar Refractivity: 44.8526 cm^3
• Polarizability: 17.702007 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96 °C; 95-96°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%