tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate

• ChemBase ID: 61923
• Molecular Formular: C13H16BrNO3
• Molecular Mass: 314.17504
• Monoisotopic Mass: 313.03135538
• SMILES: C(=O)(NCC(=O)c1ccc(cc1)Br)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)Br)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H16BrNO3/c1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3,(H,15,17)
• InChIKey: CYXGIBANCUCMNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate
• Synonyms: tert-Butyl N-[2-(4-bromophenyl)-2-oxoethyl]carbamate

Database IDs

• CAS Number: 339185-70-5
• MDL Number: MFCD20921604
• PubChem SID: 162027662
• PubChem CID: 59610197

CALCULATED PROPERTIES

• Acid pKa: 12.71213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8676136
• LogD (pH = 7.4): 2.8676116
• Log P: 2.8676136
• Molar Refractivity: 72.3163 cm^3
• Polarizability: 28.022291 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98 °C; 96-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%