2-(3-bromophenyl)-N-tert-butylacetamide

• ChemBase ID: 87805
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: Brc1cccc(c1)CC(=O)NC(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)Cc1cccc(c1)Br
• InChI: InChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
• InChIKey: SAYMAMMCRGZMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-N-tert-butylacetamide
• IUPAC Traditional name: 2-(3-bromophenyl)-N-tert-butylacetamide
• Synonyms: 2-(3-Bromophenyl)-N-tert-butylacetamide 98%

Database IDs

• CAS Number: 883801-90-9
• MDL Number: MFCD02666610
• PubChem SID: 162074845
• PubChem CID: 3559735

CALCULATED PROPERTIES

• Acid pKa: 14.733849
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8504398
• LogD (pH = 7.4): 2.8504398
• Log P: 2.8504398
• Molar Refractivity: 65.5129 cm^3
• Polarizability: 25.321383 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-107°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold