2-bromo-2,2-difluoro-N-(2-hydroxyphenyl)acetamide

• ChemBase ID: 96769
• Molecular Formular: C8H6BrF2NO2
• Molecular Mass: 266.0395464
• Monoisotopic Mass: 264.95499688
• SMILES: N(c1c(cccc1)O)C(=O)C(F)(F)Br
• Canonical SMILES: O=C(C(Br)(F)F)Nc1ccccc1O
• InChI: InChI=1S/C8H6BrF2NO2/c9-8(10,11)7(14)12-5-3-1-2-4-6(5)13/h1-4,13H,(H,12,14)
• InChIKey: KYMHHFWTYFGZEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,2-difluoro-N-(2-hydroxyphenyl)acetamide
• IUPAC Traditional name: 2-bromo-2,2-difluoro-N-(2-hydroxyphenyl)acetamide
• Synonyms: 2-Bromo-2,2-difluoro-N-(2-hydroxyphenyl)acetamide

Database IDs

• CAS Number: 239136-81-3
• PubChem SID: 162083418
• PubChem CID: 10635427

CALCULATED PROPERTIES

• Acid pKa: 8.708906
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3965125
• LogD (pH = 7.4): 2.376118
• Log P: 2.3967788
• Molar Refractivity: 51.5554 cm^3
• Polarizability: 18.541058 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant