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

• ChemBase ID: 99484
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: N(c1c(cc(cc1)F)F)C(=O)c1c(cccc1)Br
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C13H8BrF2NO/c14-10-4-2-1-3-9(10)13(18)17-12-6-5-8(15)7-11(12)16/h1-7H,(H,17,18)
• InChIKey: UNTCTLADWQYDDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4-difluorophenyl)benzamide
• IUPAC Traditional name: 2-bromo-N-(2,4-difluorophenyl)benzamide
• Synonyms: 2-Bromo-N-(2,4-difluorophenyl)benzamide 98%

Database IDs

• CAS Number: 314025-94-0
• MDL Number: MFCD00751577
• PubChem SID: 162085749
• PubChem CID: 771660

CALCULATED PROPERTIES

• Acid pKa: 9.055911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1191726
• LogD (pH = 7.4): 4.110278
• Log P: 4.119287
• Molar Refractivity: 69.6471 cm^3
• Polarizability: 25.25929 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-113°C

Safety Information

• Storage Warning: Irritant