tert-butyl N-(4-bromo-2-fluorophenyl)carbamate

• ChemBase ID: 797359
• Molecular Formular: C11H13BrFNO2
• Molecular Mass: 290.1288232
• Monoisotopic Mass: 289.01136888
• SMILES: N(C(=O)OC(C)(C)C)c1c(cc(cc1)Br)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C11H13BrFNO2/c1-11(2,3)16-10(15)14-9-5-4-7(12)6-8(9)13/h4-6H,1-3H3,(H,14,15)
• InChIKey: DMHILFAMOKMHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
• Synonyms: tert-Butyl (4-broMo-2-fluorophenyl)carbaMate

Database IDs

• CAS Number: 209958-42-9

CALCULATED PROPERTIES

• Acid pKa: 11.952626
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7956614
• LogD (pH = 7.4): 3.79565
• Log P: 3.7956614
• Molar Refractivity: 64.1894 cm^3
• Polarizability: 24.061201 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%