4-nitro-2-(trifluoromethyl)-1,3-benzoxazole

• ChemBase ID: 291642
• Molecular Formular: C8H3F3N2O3
• Molecular Mass: 232.1162296
• Monoisotopic Mass: 232.00957663
• SMILES: FC(c1nc2c([N+](=O)[O-])cccc2o1)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nc(o2)C(F)(F)F
• InChI: InChI=1S/C8H3F3N2O3/c9-8(10,11)7-12-6-4(13(14)15)2-1-3-5(6)16-7/h1-3H
• InChIKey: MVYGNYLHXPFQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(trifluoromethyl)-1,3-benzoxazole
• IUPAC Traditional name: 4-nitro-2-(trifluoromethyl)-1,3-benzoxazole
• Synonyms: 4-Nitro-2-(trifluoromethyl)benzo[d]oxazole

Database IDs

• CAS Number: 573759-00-9
• MDL Number: MFCD11100005
• PubChem SID: 180677173
• PubChem CID: 21875019

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.515243
• LogD (pH = 7.4): 2.515243
• Log P: 2.515243
• Molar Refractivity: 44.4945 cm^3
• Polarizability: 17.155422 Å^3
• Polar Surface Area: 69.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%