N-benzyl-2-bromobenzamide

• ChemBase ID: 87841
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: N(Cc1ccccc1)C(=O)c1c(cccc1)Br
• Canonical SMILES: O=C(c1ccccc1Br)NCc1ccccc1
• InChI: InChI=1S/C14H12BrNO/c15-13-9-5-4-8-12(13)14(17)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
• InChIKey: PUIYIJWJYXUFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-bromobenzamide
• IUPAC Traditional name: N-benzyl-2-bromobenzamide
• Synonyms: N-Benzyl-2-bromobenzamide 98%

Database IDs

• CAS Number: 82082-50-6
• MDL Number: MFCD00227668
• PubChem SID: 162074881
• PubChem CID: 687458

CALCULATED PROPERTIES

• Acid pKa: 13.449405
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.540788
• LogD (pH = 7.4): 3.5407875
• Log P: 3.540788
• Molar Refractivity: 72.2685 cm^3
• Polarizability: 27.310167 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C

Safety Information

• Storage Warning: Irritant