tert-butyl 2-(5-iodo-2-nitrophenyl)acetate

• ChemBase ID: 806578
• Molecular Formular: C12H14INO4
• Molecular Mass: 363.14833
• Monoisotopic Mass: 362.99675593
• SMILES: O(C(=O)Cc1c(ccc(c1)I)[N+](=O)[O-])C(C)(C)C
• Canonical SMILES: O=C(Cc1cc(I)ccc1[N+](=O)[O-])OC(C)(C)C
• InChI: InChI=1S/C12H14INO4/c1-12(2,3)18-11(15)7-8-6-9(13)4-5-10(8)14(16)17/h4-6H,7H2,1-3H3
• InChIKey: KMTGGJKKTTZZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(5-iodo-2-nitrophenyl)acetate
• IUPAC Traditional name: tert-butyl 2-(5-iodo-2-nitrophenyl)acetate
• Synonyms: TERT-BUTYL 2-(5-IODO-2-NITROPHENYL)ACETATE

Database IDs

• CAS Number: 502481-69-8

CALCULATED PROPERTIES

• Acid pKa: 19.105408
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6797764
• LogD (pH = 7.4): 3.6797764
• Log P: 3.6797764
• Molar Refractivity: 75.6233 cm^3
• Polarizability: 29.307499 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%