2-bromo-N-(2,6-dimethylphenyl)benzamide

• ChemBase ID: 75615
• Molecular Formular: C15H14BrNO
• Molecular Mass: 304.18176
• Monoisotopic Mass: 303.02587607
• SMILES: N(c1c(cccc1C)C)C(=O)c1c(cccc1)Br
• Canonical SMILES: O=C(c1ccccc1Br)Nc1c(C)cccc1C
• InChI: InChI=1S/C15H14BrNO/c1-10-6-5-7-11(2)14(10)17-15(18)12-8-3-4-9-13(12)16/h3-9H,1-2H3,(H,17,18)
• InChIKey: FONQPWFYFWAITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,6-dimethylphenyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(2,6-dimethylphenyl)benzamide
• Synonyms: 2-Bromo-N-(2,6-dimethylphenyl)benzamide

Database IDs

• CAS Number: 195383-89-2
• MDL Number: MFCD00027948
• PubChem SID: 162040533
• PubChem CID: 710571

CALCULATED PROPERTIES

• Acid pKa: 11.977687
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.860726
• LogD (pH = 7.4): 4.860715
• Log P: 4.860726
• Molar Refractivity: 79.2967 cm^3
• Polarizability: 29.169538 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant