phenyl 2-fluoro-5-nitrobenzoate

• ChemBase ID: 93089
• Molecular Formular: C13H8FNO4
• Molecular Mass: 261.2053232
• Monoisotopic Mass: 261.04373596
• SMILES: O=C(c1c(ccc(c1)[N+](=O)[O-])F)Oc1ccccc1
• Canonical SMILES: Fc1ccc(cc1C(=O)Oc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H8FNO4/c14-12-7-6-9(15(17)18)8-11(12)13(16)19-10-4-2-1-3-5-10/h1-8H
• InChIKey: CNCFGYULISHIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-fluoro-5-nitrobenzoate
• IUPAC Traditional name: phenyl 2-fluoro-5-nitrobenzoate
• Synonyms: 4-Fluoro-3-(phenoxycarbonyl)nitrobenzene; Phenyl 2-fluoro-5-nitrobenzoate

Database IDs

• PubChem SID: 162104888
• PubChem CID: 51342022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7173674
• LogD (pH = 7.4): 3.7173674
• Log P: 3.7173674
• Molar Refractivity: 65.402 cm^3
• Polarizability: 24.105865 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant