tert-butyl 2-fluoro-5-nitrobenzoate

• ChemBase ID: 798051
• Molecular Formular: C11H12FNO4
• Molecular Mass: 241.2156832
• Monoisotopic Mass: 241.07503609
• SMILES: c1(C(=O)OC(C)(C)C)c(ccc(c1)[N+](=O)[O-])F
• Canonical SMILES: O=C(c1cc(ccc1F)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C11H12FNO4/c1-11(2,3)17-10(14)8-6-7(13(15)16)4-5-9(8)12/h4-6H,1-3H3
• InChIKey: KTDUZCFVCPSEOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-fluoro-5-nitrobenzoate
• IUPAC Traditional name: tert-butyl 2-fluoro-5-nitrobenzoate
• Synonyms: 2-Fluoro-5-nitro-benzoic acid tert-butyl ester

Database IDs

• CAS Number: 526218-22-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1133685
• LogD (pH = 7.4): 3.1133685
• Log P: 3.1133685
• Molar Refractivity: 58.4258 cm^3
• Polarizability: 21.949389 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%