tert-butyl 4-iodobenzoate

• ChemBase ID: 163449
• Molecular Formular: C11H13IO2
• Molecular Mass: 304.12419
• Monoisotopic Mass: 303.99602766
• SMILES: c1c(ccc(c1)C(=O)OC(C)(C)C)I
• Canonical SMILES: O=C(c1ccc(cc1)I)OC(C)(C)C
• InChI: InChI=1S/C11H13IO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: QHHNHUWOOFETNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-iodobenzoate
• IUPAC Traditional name: tert-butyl 4-iodobenzoate
• Synonyms: 4-Iodobenzoic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-iodobenzoate; tert-Butyl p-Iodobenzoate; tert-Butyl 4-Iodobenzoate

Database IDs

• CAS Number: 120363-13-5
• PubChem SID: 162257584
• PubChem CID: 11130493

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: 25.400597 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B692420

4-iodo substituted benzoic acid derivative used as a building block for the synthesis of various of biologically active compounds.