tert-butyl 3-iodobenzoate

• ChemBase ID: 291521
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: O=C(OC(C)(C)C)c1cccc(I)c1
• Canonical SMILES: Ic1cccc(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
• InChIKey: XZUWLKIILSZGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodobenzoate
• IUPAC Traditional name: tert-butyl 3-iodobenzoate
• Synonyms: tert-Butyl 3-iodobenzoate

Database IDs

• CAS Number: 173406-17-2
• MDL Number: MFCD18837617
• PubChem SID: 180677052
• PubChem CID: 18386959

CALCULATED PROPERTIES

• Polarizability: 25.400822 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.959627
• LogD (pH = 7.4): 3.959627
• Log P: 3.959627
• Molar Refractivity: 65.2514 cm^3

PROPERTIES

Product Information

• Purity: 95+%