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

• ChemBase ID: 236033
• Molecular Formular: C8H5FN2O3
• Molecular Mass: 196.1353032
• Monoisotopic Mass: 196.02842025
• SMILES: c1([N+](=O)[O-])cc2c(nc(o2)C)cc1F
• Canonical SMILES: Cc1nc2c(o1)cc(c(c2)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H5FN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
• InChIKey: PXORJXRXQSDPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196495
• PubChem SID: 164291943
• PubChem CID: 13627700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5256113
• LogD (pH = 7.4): 1.5256162
• Log P: 1.5256163
• Molar Refractivity: 44.7049 cm^3
• Polarizability: 17.25146 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.427

Product Information

• Purity: 95%