tert-butyl 3-nitrobenzoate

• ChemBase ID: 798056
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(C(=O)OC(C)(C)C)cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C11H13NO4/c1-11(2,3)16-10(13)8-5-4-6-9(7-8)12(14)15/h4-7H,1-3H3
• InChIKey: SFFFYEGVQDWTNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-nitrobenzoate
• IUPAC Traditional name: tert-butyl 3-nitrobenzoate
• Synonyms: 3-Nitro-benzoic acid tert-butyl ester

Database IDs

• CAS Number: 58656-99-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9706666
• LogD (pH = 7.4): 2.9706666
• Log P: 2.9706666
• Molar Refractivity: 58.2094 cm^3
• Polarizability: 22.176868 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%