tert-butyl 2-iodobenzoate

• ChemBase ID: 291520
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: O=C(OC(C)(C)C)c1ccccc1I
• Canonical SMILES: O=C(c1ccccc1I)OC(C)(C)C
• InChI: InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
• InChIKey: DKOWOQYYXGDSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-iodobenzoate
• IUPAC Traditional name: tert-butyl 2-iodobenzoate
• Synonyms: tert-Butyl 2-iodobenzoate

Database IDs

• CAS Number: 110349-26-3
• MDL Number: MFCD11044440
• PubChem SID: 180677051
• PubChem CID: 11438134

CALCULATED PROPERTIES

• 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
• Polarizability: 25.404749 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%