tert-butyl 2-bromo-4-fluorobenzoate

• ChemBase ID: 99900
• Molecular Formular: C11H12BrFO2
• Molecular Mass: 275.1141832
• Monoisotopic Mass: 274.00046984
• SMILES: O(C(=O)c1ccc(cc1Br)F)C(C)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Br)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)8-5-4-7(13)6-9(8)12/h4-6H,1-3H3
• InChIKey: NCGLBILYMNWPMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-bromo-4-fluorobenzoate
• IUPAC Traditional name: tert-butyl 2-bromo-4-fluorobenzoate
• Synonyms: tert-Butyl 2-bromo-4-fluorobenzoate

Database IDs

• CAS Number: 889858-12-2
• MDL Number: MFCD09800899
• PubChem SID: 162086147
• PubChem CID: 26986095

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.942137
• LogD (pH = 7.4): 3.942137
• Log P: 3.942137
• Molar Refractivity: 59.7281 cm^3
• Polarizability: 22.877033 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritan