1,3-difluoro-2-nitrosobenzene

• ChemBase ID: 94196
• Molecular Formular: C6H3F2NO
• Molecular Mass: 143.0909264
• Monoisotopic Mass: 143.01827016
• SMILES: N(=O)c1c(cccc1F)F
• Canonical SMILES: O=Nc1c(F)cccc1F
• InChI: InChI=1S/C6H3F2NO/c7-4-2-1-3-5(8)6(4)9-10/h1-3H
• InChIKey: DFMUTCMGZZSVRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-difluoro-2-nitrosobenzene
• IUPAC Traditional name: 1,3-difluoro-2-nitrosobenzene
• Synonyms: 2,6-Difluorobenzaldoxime

Database IDs

• MDL Number: MFCD00266686
• PubChem SID: 162080851
• PubChem CID: 3708336

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3363578
• LogD (pH = 7.4): 2.3363578
• Log P: 2.3363578
• Molar Refractivity: 32.0642 cm^3
• Polarizability: 10.931751 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant