tert-butyl 2-bromobenzoate

• ChemBase ID: 815790
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1(C(=O)OC(C)(C)C)c(cccc1)Br
• Canonical SMILES: O=C(c1ccccc1Br)OC(C)(C)C
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-6-4-5-7-9(8)12/h4-7H,1-3H3
• InChIKey: ZELNHJFYEDOWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromobenzoate
• IUPAC Traditional name: tert-butyl 2-bromobenzoate
• Synonyms: TERT-BUTYL-2-BROMOBENZOATE

Database IDs

• CAS Number: 55666-42-7

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: 23.062628 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%