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

• ChemBase ID: 236031
• Molecular Formular: C7H3FN2O3
• Molecular Mass: 182.1087232
• Monoisotopic Mass: 182.01277019
• SMILES: c1([N+](=O)[O-])cc2c(nco2)cc1F
• Canonical SMILES: [O-][N+](=O)c1cc2ocnc2cc1F
• InChI: InChI=1S/C7H3FN2O3/c8-4-1-5-7(13-3-9-5)2-6(4)10(11)12/h1-3H
• InChIKey: IMNFCYSLWDDQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196494
• PubChem SID: 164291941
• PubChem CID: 71755625

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4025508
• LogD (pH = 7.4): 1.4025515
• Log P: 1.4025515
• Molar Refractivity: 40.2642 cm^3
• Polarizability: 15.512727 Å^3
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.158

Product Information

• Purity: 95%