N-(2-bromophenyl)-4-fluorobenzamide

• ChemBase ID: 299805
• Molecular Formular: C13H9BrFNO
• Molecular Mass: 294.1190632
• Monoisotopic Mass: 292.98515413
• SMILES: c1ccc(c(c1)NC(=O)c1ccc(cc1)F)Br
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C13H9BrFNO/c14-11-3-1-2-4-12(11)16-13(17)9-5-7-10(15)8-6-9/h1-8H,(H,16,17)
• InChIKey: XZGREDBCEIYUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(2-bromophenyl)-4-fluorobenzamide
• Synonyms: N-(2-Bromophenyl)-4-fluorobenzamide

Database IDs

• CAS Number: 671-13-6
• MDL Number: MFCD00583642
• PubChem SID: 180685336
• PubChem CID: 345892

CALCULATED PROPERTIES

• Acid pKa: 12.751018
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9765851
• LogD (pH = 7.4): 3.9765832
• Log P: 3.9765851
• Molar Refractivity: 69.4307 cm^3
• Polarizability: 25.434608 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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%