tert-butyl 2-iodoacetate

• ChemBase ID: 798000
• Molecular Formular: C6H11IO2
• Molecular Mass: 242.05481
• Monoisotopic Mass: 241.98037759
• SMILES: C(C(=O)OC(C)(C)C)I
• Canonical SMILES: ICC(=O)OC(C)(C)C
• InChI: InChI=1S/C6H11IO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
• InChIKey: QYPDJIDQEZDFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-iodoacetate
• IUPAC Traditional name: tert-butyl 2-iodoacetate
• Synonyms: Iodo-acetic acid tert-butyl ester

Database IDs

• CAS Number: 49827-15-8

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9220688
• LogD (pH = 7.4): 1.9220688
• Log P: 1.9220688
• Molar Refractivity: 44.3022 cm^3
• Polarizability: 17.744486 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%