N-(5-bromo-2-methylphenyl)-3-cyanobenzamide

• ChemBase ID: 69903
• Molecular Formular: C15H11BrN2O
• Molecular Mass: 315.16464
• Monoisotopic Mass: 314.00547498
• SMILES: C(=O)(c1cc(ccc1)C#N)Nc1c(ccc(c1)Br)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)Nc1cc(Br)ccc1C
• InChI: InChI=1S/C15H11BrN2O/c1-10-5-6-13(16)8-14(10)18-15(19)12-4-2-3-11(7-12)9-17/h2-8H,1H3,(H,18,19)
• InChIKey: VPXLEUZUEFZJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-bromo-2-methylphenyl)-3-cyanobenzamide
• IUPAC Traditional name: N-(5-bromo-2-methylphenyl)-3-cyanobenzamide
• Synonyms: N-(5-Bromo-2-methylphenyl)-3-cyanobenzamide

Database IDs

• CAS Number: 1157457-17-4
• MDL Number: MFCD12719083
• PubChem SID: 162035628
• PubChem CID: 43805966

CALCULATED PROPERTIES

• Acid pKa: 11.476793
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2034006
• LogD (pH = 7.4): 4.2033663
• Log P: 4.2034006
• Molar Refractivity: 79.9771 cm^3
• Polarizability: 29.266493 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%