5-bromo-2-(2,4-difluorophenoxy)aniline

• ChemBase ID: 20641
• Molecular Formular: C12H8BrF2NO
• Molecular Mass: 300.0988264
• Monoisotopic Mass: 298.97573232
• SMILES: O(c1c(cc(cc1)Br)N)c1c(cc(cc1)F)F
• Canonical SMILES: Brc1ccc(c(c1)N)Oc1ccc(cc1F)F
• InChI: InChI=1S/C12H8BrF2NO/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(14)6-9(11)15/h1-6H,16H2
• InChIKey: PVVVFOBRPYJBNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,4-difluorophenoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(2,4-difluorophenoxy)aniline
• Synonyms: 5-Bromo-2-(2,4-difluorophenoxy)aniline

Database IDs

• MDL Number: MFCD08686976
• PubChem SID: 160983948
• PubChem CID: 26190500

CALCULATED PROPERTIES

• Acid pKa: 19.916582
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6986246
• LogD (pH = 7.4): 3.6987617
• Log P: 3.6987636
• Molar Refractivity: 65.0548 cm^3
• Polarizability: 24.12142 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false