N-(2,4-dibromophenyl)-4-methylbenzamide

• ChemBase ID: 299682
• Molecular Formular: C14H11Br2NO
• Molecular Mass: 369.05124
• Monoisotopic Mass: 366.92073798
• SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1Br)Br
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1ccc(cc1Br)Br
• InChI: InChI=1S/C14H11Br2NO/c1-9-2-4-10(5-3-9)14(18)17-13-7-6-11(15)8-12(13)16/h2-8H,1H3,(H,17,18)
• InChIKey: IJNYVCSGZDVBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dibromophenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(2,4-dibromophenyl)-4-methylbenzamide
• Synonyms: N-(2,4-Dibromophenyl)-4-methylbenzamide

Database IDs

• CAS Number: 548790-95-0
• MDL Number: MFCD01339710
• PubChem SID: 180685213
• PubChem CID: 2707201

CALCULATED PROPERTIES

• Acid pKa: 13.465927
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1160574
• LogD (pH = 7.4): 5.116057
• Log P: 5.1160574
• Molar Refractivity: 81.8783 cm^3
• Polarizability: 30.34239 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%