4-bromo-N-(2,4-difluorophenyl)benzamide

• ChemBase ID: 299916
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1F)F)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C13H8BrF2NO/c14-9-3-1-8(2-4-9)13(18)17-12-6-5-10(15)7-11(12)16/h1-7H,(H,17,18)
• InChIKey: UHEWSSMQIPQZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2,4-difluorophenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(2,4-difluorophenyl)benzamide
• Synonyms: 4-Bromo-N-(2,4-difluorophenyl)benzamide

Database IDs

• CAS Number: 346720-04-5
• MDL Number: MFCD00751579
• PubChem SID: 180685447
• PubChem CID: 814286

CALCULATED PROPERTIES

• Acid pKa: 11.861166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.119287
• LogD (pH = 7.4): 4.1192727
• Log P: 4.119287
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 25.256432 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%