2-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 42941
• Molecular Formular: C14H7FN2O4
• Molecular Mass: 286.2147832
• Monoisotopic Mass: 286.03898493
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1cc([N+](=O)[O-])ccc1F
• Canonical SMILES: Fc1ccc(cc1N1C(=O)c2c(C1=O)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H7FN2O4/c15-11-6-5-8(17(20)21)7-12(11)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-7H
• InChIKey: ZFKGQGVYTBHFNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-5-nitrophenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-fluoro-5-nitrophenyl)isoindole-1,3-dione
• Synonyms: 2-(2-Fluoro-5-nitrophenyl)-1H-isoindole-1,3(2H)-dione

Database IDs

• MDL Number: MFCD01119713
• PubChem SID: 162047704
• PubChem CID: 743457

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6577437
• LogD (pH = 7.4): 2.6577437
• Log P: 2.6577437
• Molar Refractivity: 71.5302 cm^3
• Polarizability: 25.766016 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156 °C; 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%