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

• ChemBase ID: 57272
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: C(=O)(Nc1ccc(F)cc1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C8H7BrFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)
• InChIKey: JXUWYCOGYOQUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2195-44-0
• MDL Number: MFCD02974368
• PubChem SID: 162062035
• PubChem CID: 532211

CALCULATED PROPERTIES

• Acid pKa: 13.902644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.076497
• LogD (pH = 7.4): 2.076497
• Log P: 2.076497
• Molar Refractivity: 48.8741 cm^3
• Polarizability: 17.806364 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false