N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide

• ChemBase ID: 300935
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1Br)F)F
• Canonical SMILES: Fc1ccc(c(c1)Br)NC(=O)c1ccccc1F
• InChI: InChI=1S/C13H8BrF2NO/c14-10-7-8(15)5-6-12(10)17-13(18)9-3-1-2-4-11(9)16/h1-7H,(H,17,18)
• InChIKey: WEFJVPBXFSWEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-2-fluorobenzamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-2-fluorobenzamide

Database IDs

• CAS Number: 1039903-51-9
• MDL Number: MFCD11189088

CALCULATED PROPERTIES

• Acid pKa: 11.645683
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.119287
• LogD (pH = 7.4): 4.1192636
• Log P: 4.119287
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 25.262259 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
• TSCA Listed: 否
• 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%