tert-butyl 4-bromobenzoate

• ChemBase ID: 163289
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1c(ccc(c1)C(=O)OC(C)(C)C)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
• InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromobenzoate
• IUPAC Traditional name: tert-butyl 4-bromobenzoate
• Synonyms: 4-Bromobenzoic Acid 1,1-Dimethylethyl Ester; 4-Bromobenzoic Acid tert-Butyl Ester; tert-Butyl p-Bromobenzoate; tert-Butyl 4-Bromobenzoate

Database IDs

• CAS Number: 59247-47-1
• PubChem SID: 162257424
• PubChem CID: 11334366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7994351
• LogD (pH = 7.4): 3.7994351
• Log P: 3.7994351
• Molar Refractivity: 59.5117 cm^3
• Polarizability: 23.059546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - B690695

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