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

• ChemBase ID: 42495
• Molecular Formular: C8H5ClN2O3
• Molecular Mass: 212.5899
• Monoisotopic Mass: 211.99886971
• SMILES: c1(c(cc2c(c1)nc(o2)C)[N+](=O)[O-])Cl
• Canonical SMILES: Cc1nc2c(o1)cc(c(c2)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
• InChIKey: HLNUPKJPTAHIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 13452-16-9
• MDL Number: MFCD00804971
• PubChem SID: 162047258
• PubChem CID: 2764455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9869556
• LogD (pH = 7.4): 1.986959
• Log P: 1.986959
• Molar Refractivity: 49.2933 cm^3
• Polarizability: 19.44865 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151 °C; 149-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%