tert-butyl 4-bromobutanoate

• ChemBase ID: 75491
• Molecular Formular: C8H15BrO2
• Molecular Mass: 223.1075
• Monoisotopic Mass: 222.02554172
• SMILES: BrCCCC(=O)OC(C)(C)C
• Canonical SMILES: BrCCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
• InChIKey: HJEZRYIJNHAIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromobutanoate
• IUPAC Traditional name: tert-butyl 4-bromobutanoate
• Synonyms: tert-Butyl 4-bromobutanoate 97%

Database IDs

• CAS Number: 110611-91-1
• MDL Number: MFCD02179416
• PubChem SID: 162040409
• PubChem CID: 2757253

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.225021
• LogD (pH = 7.4): 2.225021
• Log P: 2.225021
• Molar Refractivity: 48.4095 cm^3
• Polarizability: 19.016148 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant