N-benzyl-3-bromobenzamide

• ChemBase ID: 75828
• Molecular Formular: C14H12BrNO
• Molecular Mass: 290.15518
• Monoisotopic Mass: 289.01022601
• SMILES: N(C(=O)c1cc(ccc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C14H12BrNO/c15-13-8-4-7-12(9-13)14(17)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17)
• InChIKey: WWABSNAGARGAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-bromobenzamide
• IUPAC Traditional name: N-benzyl-3-bromobenzamide
• Synonyms: N-Benzyl-3-bromobenzamide

Database IDs

• CAS Number: 161258-41-9
• MDL Number: MFCD00554085
• PubChem SID: 162040746
• PubChem CID: 787882

CALCULATED PROPERTIES

• Acid pKa: 14.63842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5407877
• LogD (pH = 7.4): 3.540788
• Log P: 3.540788
• Molar Refractivity: 72.2685 cm^3
• Polarizability: 27.307304 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%